CID 513013

Chembl95998

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)C)NC(=O)[C@H](C(C)C)NC(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C38H58N6O10/c1-22(2)19-27(37(53)54)41-34(50)26(21-30(47)48)39-33(49)25(20-29(46)44-17-11-12-18-44)40-36(52)32(38(5,6)7)43-35(51)31(23(3)4)42-28(45)16-15-24-13-9-8-10-14-24/h8-10,13-14,22-23,25-27,31-32H,11-12,15-21H2,1-7H3,(H,39,49)(H,40,52)(H,41,50)(H,42,45)(H,43,51)(H,47,48)(H,53,54)/t25-,26-,27-,31-,32+/m0/s1
InChIKey
PZOKWCKJARSRIA-YOLJOIBXSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)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

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.42873 259.5
[M+Na]+ 781.41067 258.4
[M-H]- 757.41417 264.9
[M+NH4]+ 776.45527 262.2
[M+K]+ 797.38461 253.3
[M+H-H2O]+ 741.41871 236.4
[M+HCOO]- 803.41965 263.0
[M+CH3COO]- 817.43530 299.0
[M+Na-2H]- 779.39612 290.8
[M]+ 758.42090 297.1
[M]- 758.42200 297.1
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.