CID 5495876

(2s)-n-[(3r)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(phenylcarbamoylamino)propanamide

Structural Information

Molecular Formula
C21H25ClN4O2
SMILES
C[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC=C(C=C2)Cl)NC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C21H25ClN4O2/c1-15(23-21(28)25-18-5-3-2-4-6-18)20(27)24-19-11-12-26(14-19)13-16-7-9-17(22)10-8-16/h2-10,15,19H,11-14H2,1H3,(H,24,27)(H2,23,25,28)/t15-,19+/m0/s1
InChIKey
LRDZTERQRACYBZ-HNAYVOBHSA-N
Compound name
(2S)-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(phenylcarbamoylamino)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1666 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.17388 196.3
[M+Na]+ 423.15582 198.5
[M-H]- 399.15932 203.7
[M+NH4]+ 418.20042 206.8
[M+K]+ 439.12976 193.0
[M+H-H2O]+ 383.16386 186.6
[M+HCOO]- 445.16480 212.7
[M+CH3COO]- 459.18045 226.2
[M+Na-2H]- 421.14127 195.0
[M]+ 400.16605 194.3
[M]- 400.16715 194.3
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.