CID 16134108

Lqarilaverylkdqql

Structural Information

Molecular Formula
C92H157N27O26
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C92H157N27O26/c1-15-49(12)73(119-83(137)57(22-19-37-103-92(100)101)106-74(128)50(13)104-77(131)58(27-31-67(95)121)107-76(130)54(94)38-44(2)3)89(143)116-62(39-45(4)5)84(138)105-51(14)75(129)118-72(48(10)11)88(142)112-61(30-34-70(124)125)81(135)108-56(21-18-36-102-91(98)99)79(133)114-64(42-52-23-25-53(120)26-24-52)86(140)113-63(40-46(6)7)85(139)109-55(20-16-17-35-93)78(132)115-65(43-71(126)127)87(141)111-59(28-32-68(96)122)80(134)110-60(29-33-69(97)123)82(136)117-66(90(144)145)41-47(8)9/h23-26,44-51,54-66,72-73,120H,15-22,27-43,93-94H2,1-14H3,(H2,95,121)(H2,96,122)(H2,97,123)(H,104,131)(H,105,138)(H,106,128)(H,107,130)(H,108,135)(H,109,139)(H,110,134)(H,111,141)(H,112,142)(H,113,140)(H,114,133)(H,115,132)(H,116,143)(H,117,136)(H,118,129)(H,119,137)(H,124,125)(H,126,127)(H,144,145)(H4,98,99,102)(H4,100,101,103)/t49-,50-,51-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-/m0/s1
InChIKey
CFYGOVOXQVUYBY-HVONIJIUSA-N
Compound name
(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

2056.1792 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2057.1865 459.9
[M+Na]+ 2079.1684 433.1
[M-H]- 2055.1719 460.6
[M+NH4]+ 2074.2130 444.8
[M+K]+ 2095.1424 435.4
[M+H-H2O]+ 2039.1765 428.1
[M+HCOO]- 2101.1774 438.8
[M+CH3COO]- 2115.1931 434.8
[M+Na-2H]- 2077.1539 475.5
[M]+ 2056.1787 389.0
[M]- 2056.1797 389.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe