CID 462207

Peptide f81.5c2

Structural Information

Molecular Formula
C50H66N8O14S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CC=CC=C3)N
InChI
InChI=1S/C50H66N8O14S/c1-5-28(4)42(58-46(67)35(24-31-16-18-32(59)19-17-31)53-43(64)33(51)22-29-12-8-6-9-13-29)49(70)56-38(26-73)47(68)54-36(23-30-14-10-7-11-15-30)45(66)57-41(27(2)3)48(69)52-34(20-21-39(60)61)44(65)55-37(50(71)72)25-40(62)63/h6-19,27-28,33-38,41-42,59,73H,5,20-26,51H2,1-4H3,(H,52,69)(H,53,64)(H,54,68)(H,55,65)(H,56,70)(H,57,66)(H,58,67)(H,60,61)(H,62,63)(H,71,72)/t28-,33-,34-,35-,36-,37-,38-,41-,42-/m0/s1
InChIKey
BRLZBGXZXDMSJP-SHCRXAQQSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1034.4419 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1035.4492 321.0
[M+Na]+ 1057.4311 318.1
[M-H]- 1033.4346 331.4
[M+NH4]+ 1052.4757 324.4
[M+K]+ 1073.4051 312.3
[M+H-H2O]+ 1017.4392 295.2
[M+HCOO]- 1079.4401 323.5
[M+CH3COO]- 1093.4558 324.7
[M+Na-2H]- 1055.4166 363.2
[M]+ 1034.4414 368.2
[M]- 1034.4424 368.2
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.