CID 493936

(1r,2r)-2-((s)-{(2-carboxy-ethyl)-[2-(3,4-dimethoxy-phenyl)-ethyl]-carbamoyl}-cyclohexyl-ethylcarbamoyl)-cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C30H44N2O8
SMILES
COC1=C(C=C(C=C1)CCN(CCC(=O)O)C(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)OC
InChI
InChI=1S/C30H44N2O8/c1-39-25-13-12-21(19-26(25)40-2)14-16-32(17-15-27(33)34)29(36)24(18-20-8-4-3-5-9-20)31-28(35)22-10-6-7-11-23(22)30(37)38/h12-13,19-20,22-24H,3-11,14-18H2,1-2H3,(H,31,35)(H,33,34)(H,37,38)/t22-,23-,24+/m1/s1
InChIKey
JJSVZQRPMOHJHA-SMIHKQSGSA-N
Compound name
(1R,2R)-2-[[(2S)-1-[2-carboxyethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.30975 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.31703 231.0
[M+Na]+ 583.29897 224.3
[M-H]- 559.30247 235.0
[M+NH4]+ 578.34357 231.7
[M+K]+ 599.27291 224.8
[M+H-H2O]+ 543.30701 220.7
[M+HCOO]- 605.30795 239.3
[M+CH3COO]- 619.32360 257.8
[M+Na-2H]- 581.28442 221.2
[M]+ 560.30920 227.4
[M]- 560.31030 227.4
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.