CID 493924

(1r,2r)-2-[[(1s)-2-[[(1s)-1-[[(1s)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-1-(4-isopropylphenyl)-2-oxo-ethyl]carbamoyl]cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C29H42N4O8
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C1=CC=C(C=C1)C(C)C)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O
InChI
InChI=1S/C29H42N4O8/c1-15(2)13-21(25(30)36)31-27(38)22(14-23(34)35)32-28(39)24(18-11-9-17(10-12-18)16(3)4)33-26(37)19-7-5-6-8-20(19)29(40)41/h9-12,15-16,19-22,24H,5-8,13-14H2,1-4H3,(H2,30,36)(H,31,38)(H,32,39)(H,33,37)(H,34,35)(H,40,41)/t19-,20-,21+,22+,24+/m1/s1
InChIKey
IAJKIYIOADDAPN-NTYLBUJVSA-N
Compound name
(1R,2R)-2-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxo-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.3003 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.30758 234.2
[M+Na]+ 597.28952 226.6
[M-H]- 573.29302 234.3
[M+NH4]+ 592.33412 227.4
[M+K]+ 613.26346 229.8
[M+H-H2O]+ 557.29756 225.6
[M+HCOO]- 619.29850 206.9
[M+CH3COO]- 633.31415 267.8
[M+Na-2H]- 595.27497 220.2
[M]+ 574.29975 228.2
[M]- 574.30085 228.2
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.