CID 16186603

Truncated peptide derived from cdr3 region of cd4-inducible antibody e51 fused to the fc region of human igg1

Structural Information

Molecular Formula
C79H95N15O46S6
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)N[C@@H](CC3=CC=C(C=C3)OS(=O)(=O)O)C(=O)N[C@@H](CC4=CC=C(C=C4)OS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)OS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CN
InChI
InChI=1S/C79H95N15O46S6/c1-38(83-71(111)51(26-40-5-15-45(16-6-40)137-143(124,125)126)88-76(116)56(31-64(100)101)84-60(95)35-80)68(108)87-57(32-65(102)103)78(118)91-53(28-42-9-19-47(20-10-42)139-145(130,131)132)74(114)92-55(30-63(98)99)69(109)82-36-61(96)81-37-62(97)85-50(25-39-3-13-44(14-4-39)136-142(121,122)123)72(112)89-52(27-41-7-17-46(18-8-41)138-144(127,128)129)73(113)90-54(29-43-11-21-48(22-12-43)140-146(133,134)135)75(115)93-58(33-66(104)105)77(117)86-49(23-24-141-2)70(110)94-59(79(119)120)34-67(106)107/h3-22,38,49-59H,23-37,80H2,1-2H3,(H,81,96)(H,82,109)(H,83,111)(H,84,95)(H,85,97)(H,86,117)(H,87,108)(H,88,116)(H,89,112)(H,90,113)(H,91,118)(H,92,114)(H,93,115)(H,94,110)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,119,120)(H,121,122,123)(H,124,125,126)(H,127,128,129)(H,130,131,132)(H,133,134,135)/t38-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1
InChIKey
RFXFOMQAIQGHBK-FCKBDNBQSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2181.388 Da
Monoisotopic Mass

-8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2182.395276 398.5
[M+Na]+ 2204.377218 388.3
[M-H]- 2180.380724 408.8
[M+NH4]+ 2199.421823 394.3
[M+K]+ 2220.351158 385.2
[M+H-H2O]+ 2164.385260 375.4
[M+HCOO]- 2226.386201 391.1
[M+CH3COO]- 2240.401851 389.2
[M+Na-2H]- 2202.362666 424.3
[M]+ 2181.38745142 371.1
[M]- 2181.38854858 371.1
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

No patent data available for this compound.