CID 448677

1-[2-amino-2-cyclohexyl-acetyl]-pyrrolidine-3-carboxylic acid 5-chloro-2-(2-ethylcarbamoyl-ethoxy)-benzylamide

Structural Information

Molecular Formula
C24H35ClN4O4
SMILES
CCNC(=O)COC1=C(C=C(C=C1)Cl)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C3CCCCC3)N
InChI
InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1
InChIKey
BMHVHOJXEQTIEA-SIKLNZKXSA-N
Compound name
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

478.23468 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.24196 215.8
[M+Na]+ 501.22390 214.1
[M-H]- 477.22740 221.4
[M+NH4]+ 496.26850 222.5
[M+K]+ 517.19784 210.1
[M+H-H2O]+ 461.23194 206.4
[M+HCOO]- 523.23288 225.8
[M+CH3COO]- 537.24853 241.8
[M+Na-2H]- 499.20935 208.1
[M]+ 478.23413 211.6
[M]- 478.23523 211.6
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.