CID 493941

(1r,2r)-2-[[(1s)-2-[2-carboxyethyl(3,3-diphenylpropyl)amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C35H46N2O6
SMILES
C1CCC(CC1)C[C@@H](C(=O)N(CCC(C2=CC=CC=C2)C3=CC=CC=C3)CCC(=O)O)NC(=O)[C@@H]4CCCC[C@H]4C(=O)O
InChI
InChI=1S/C35H46N2O6/c38-32(39)21-23-37(22-20-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27)34(41)31(24-25-12-4-1-5-13-25)36-33(40)29-18-10-11-19-30(29)35(42)43/h2-3,6-9,14-17,25,28-31H,1,4-5,10-13,18-24H2,(H,36,40)(H,38,39)(H,42,43)/t29-,30-,31+/m1/s1
InChIKey
SXPULVXKSQCEAH-OLUZHXLYSA-N
Compound name
(1R,2R)-2-[[(2S)-1-[2-carboxyethyl(3,3-diphenylpropyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

590.3356 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.34288 238.9
[M+Na]+ 613.32482 229.1
[M-H]- 589.32832 244.5
[M+NH4]+ 608.36942 236.9
[M+K]+ 629.29876 227.5
[M+H-H2O]+ 573.33286 227.1
[M+HCOO]- 635.33380 245.2
[M+CH3COO]- 649.34945 261.8
[M+Na-2H]- 611.31027 228.9
[M]+ 590.33505 229.8
[M]- 590.33615 229.8
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.