CID 508843

(r)-2-amino-5-mercapto-n-(2-((1-(4-methylbenzyl)pyrrolidin-3-yl)amino)-2-oxoethyl)benzamide

Structural Information

Molecular Formula
C21H26N4O2S
SMILES
CC1=CC=C(C=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=C(C=CC(=C3)S)N
InChI
InChI=1S/C21H26N4O2S/c1-14-2-4-15(5-3-14)12-25-9-8-16(13-25)24-20(26)11-23-21(27)18-10-17(28)6-7-19(18)22/h2-7,10,16,28H,8-9,11-13,22H2,1H3,(H,23,27)(H,24,26)/t16-/m1/s1
InChIKey
NZYJFLFMAKHRFM-MRXNPFEDSA-N
Compound name
2-amino-N-[2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-sulfanylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.17764 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.18492 195.3
[M+Na]+ 421.16686 199.1
[M-H]- 397.17036 202.9
[M+NH4]+ 416.21146 206.0
[M+K]+ 437.14080 193.4
[M+H-H2O]+ 381.17490 186.0
[M+HCOO]- 443.17584 211.4
[M+CH3COO]- 457.19149 228.0
[M+Na-2H]- 419.15231 191.7
[M]+ 398.17709 193.9
[M]- 398.17819 193.9
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.