CID 491610

2-[[(1s)-1-cyclopentyl-2-[[(1s)-1-[[(1r)-1-[2-[[2-[[(1s)-2-hydroxy-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-acetyl]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]benzoic acid

Structural Information

Molecular Formula
C37H47N5O10
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)C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C37H47N5O10/c1-4-12-26(31(44)35(48)38-20-28(43)41-30(37(51)52)23-13-6-5-7-14-23)39-33(46)27(19-21(2)3)40-34(47)29(22-15-8-9-16-22)42-32(45)24-17-10-11-18-25(24)36(49)50/h5-7,10-11,13-14,17-18,21-22,26-27,29-30H,4,8-9,12,15-16,19-20H2,1-3H3,(H,38,48)(H,39,46)(H,40,47)(H,41,43)(H,42,45)(H,49,50)(H,51,52)/t26-,27+,29+,30+/m1/s1
InChIKey
PVRCLKBZQDBPRV-QMGVEFKFSA-N
Compound name
2-[[(1S)-2-[[(2S)-1-[[(3R)-1-[[2-[[(S)-carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.3323 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.33958 260.5
[M+Na]+ 744.32152 261.1
[M-H]- 720.32502 266.6
[M+NH4]+ 739.36612 264.1
[M+K]+ 760.29546 258.0
[M+H-H2O]+ 704.32956 237.6
[M+HCOO]- 766.33050 264.9
[M+CH3COO]- 780.34615 292.6
[M+Na-2H]- 742.30697 292.3
[M]+ 721.33175 300.0
[M]- 721.33285 300.0
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.