CID 493922

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

Structural Information

Molecular Formula
C27H38N4O9
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)OC)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O
InChI
InChI=1S/C27H38N4O9/c1-14(2)12-19(23(28)34)29-25(36)20(13-21(32)33)30-26(37)22(15-8-10-16(40-3)11-9-15)31-24(35)17-6-4-5-7-18(17)27(38)39/h8-11,14,17-20,22H,4-7,12-13H2,1-3H3,(H2,28,34)(H,29,36)(H,30,37)(H,31,35)(H,32,33)(H,38,39)/t17-,18-,19+,20+,22+/m1/s1
InChIKey
BFRPVVAPQOYXSR-KOVVAJLHSA-N
Compound name
trans-(1R,2R)-2-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

562.26385 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.27113 227.8
[M+Na]+ 585.25307 220.8
[M-H]- 561.25657 228.0
[M+NH4]+ 580.29767 224.5
[M+K]+ 601.22701 224.4
[M+H-H2O]+ 545.26111 218.7
[M+HCOO]- 607.26205 207.7
[M+CH3COO]- 621.27770 263.6
[M+Na-2H]- 583.23852 216.1
[M]+ 562.26330 222.9
[M]- 562.26440 222.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.