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

literature stripe

Patent stripe

patents stripe