CID 491608

(2s)-2-[[2-[[(3r)-3-[[(2s)-2-[[(2s)-2-cyclopentyl-2-[[2-(methanesulfonamido)-4-methyl-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid

Structural Information

Molecular Formula
C36H56N6O10S
SMILES
CCC[C@H](C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCCC2)NC(=O)C(CC(C)C)NS(=O)(=O)C
InChI
InChI=1S/C36H56N6O10S/c1-7-13-25(31(44)35(48)37-20-28(43)40-30(36(49)50)24-14-9-8-10-15-24)38-32(45)26(18-21(2)3)39-34(47)29(23-16-11-12-17-23)41-33(46)27(19-22(4)5)42-53(6,51)52/h8-10,14-15,21-23,25-27,29-30,42H,7,11-13,16-20H2,1-6H3,(H,37,48)(H,38,45)(H,39,47)(H,40,43)(H,41,46)(H,49,50)/t25-,26+,27?,29+,30+/m1/s1
InChIKey
HQYLLPIDAUNVKK-MSPOTCHZSA-N
Compound name
(2S)-2-[[2-[[(3R)-3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.37787 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.38515 259.8
[M+Na]+ 787.36709 260.7
[M-H]- 763.37059 266.7
[M+NH4]+ 782.41169 264.0
[M+K]+ 803.34103 256.8
[M+H-H2O]+ 747.37513 238.6
[M+HCOO]- 809.37607 264.6
[M+CH3COO]- 823.39172 300.9
[M+Na-2H]- 785.35254 294.6
[M]+ 764.37732 302.8
[M]- 764.37842 302.8
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.