CID 513012

Chembl431851

Structural Information

Molecular Formula
C38H58N6O10
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C38H58N6O10/c1-22(2)19-28(38(53)54)41-35(50)27(21-31(47)48)39-34(49)26(20-30(46)44-17-11-12-18-44)40-36(51)32(23(3)4)42-37(52)33(24(5)6)43(7)29(45)16-15-25-13-9-8-10-14-25/h8-10,13-14,22-24,26-28,32-33H,11-12,15-21H2,1-7H3,(H,39,49)(H,40,51)(H,41,50)(H,42,52)(H,47,48)(H,53,54)/t26-,27-,28-,32-,33-/m0/s1
InChIKey
ZAMMUEWTTYTLIK-DTSFCTBBSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

758.42145 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.42873 267.1
[M+Na]+ 781.41067 265.3
[M-H]- 757.41417 273.6
[M+NH4]+ 776.45527 270.1
[M+K]+ 797.38461 260.0
[M+H-H2O]+ 741.41871 244.1
[M+HCOO]- 803.41965 270.6
[M+CH3COO]- 817.43530 302.2
[M+Na-2H]- 779.39612 299.2
[M]+ 758.42090 308.6
[M]- 758.42200 308.6
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.