CID 16130450

Recombinant soluble cd4

Structural Information

Molecular Formula
C88H154N24O32S
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)N)O
InChI
InChI=1S/C88H154N24O32S/c1-39(2)31-54(104-83(138)66(42(7)8)108-84(139)67(43(9)10)107-77(132)51(23-17-20-30-91)99-72(127)48(92)33-59(93)117)74(129)95-35-60(118)97-50(22-16-19-29-90)75(130)100-49(21-15-18-28-89)73(128)94-36-61(119)98-56(34-64(124)125)79(134)111-70(47(14)116)87(142)109-65(41(5)6)82(137)101-52(24-26-62(120)121)76(131)103-55(32-40(3)4)78(133)110-69(46(13)115)86(141)106-58(38-145)81(136)112-68(45(12)114)85(140)96-44(11)71(126)105-57(37-113)80(135)102-53(88(143)144)25-27-63(122)123/h39-58,65-70,113-116,145H,15-38,89-92H2,1-14H3,(H2,93,117)(H,94,128)(H,95,129)(H,96,140)(H,97,118)(H,98,119)(H,99,127)(H,100,130)(H,101,137)(H,102,135)(H,103,131)(H,104,138)(H,105,126)(H,106,141)(H,107,132)(H,108,139)(H,109,142)(H,110,133)(H,111,134)(H,112,136)(H,120,121)(H,122,123)(H,124,125)(H,143,144)/t44-,45+,46+,47+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,65-,66-,67-,68-,69-,70-/m0/s1
InChIKey
GKBMIFPNPOSTHB-BJBKLNMKSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

64
References

945
Patents

2091.0881 Da
Monoisotopic Mass

-17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2092.0954 506.0
[M+Na]+ 2114.0773 478.4
[M-H]- 2090.0808 507.2
[M+NH4]+ 2109.1219 490.3
[M+K]+ 2130.0513 479.6
[M+H-H2O]+ 2074.0854 473.2
[M+HCOO]- 2136.0863 483.5
[M+CH3COO]- 2150.1020 478.6
[M+Na-2H]- 2112.0628 515.1
[M]+ 2091.0876 431.7
[M]- 2091.0886 431.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.