CID 508895

2-amino-n-[2-[[(3r)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]-5-nitro-benzamide

Structural Information

Molecular Formula
C21H25N5O4S
SMILES
CSC1=CC=C(C=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N
InChI
InChI=1S/C21H25N5O4S/c1-31-17-5-2-14(3-6-17)12-25-9-8-15(13-25)24-20(27)11-23-21(28)18-10-16(26(29)30)4-7-19(18)22/h2-7,10,15H,8-9,11-13,22H2,1H3,(H,23,28)(H,24,27)/t15-/m1/s1
InChIKey
BMTHSTVVQGAYFK-OAHLLOKOSA-N
Compound name
2-amino-N-[2-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.16272 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.17000 200.3
[M+Na]+ 466.15194 201.0
[M-H]- 442.15544 207.4
[M+NH4]+ 461.19654 207.5
[M+K]+ 482.12588 191.9
[M+H-H2O]+ 426.15998 194.7
[M+HCOO]- 488.16092 217.0
[M+CH3COO]- 502.17657 228.6
[M+Na-2H]- 464.13739 200.0
[M]+ 443.16217 196.4
[M]- 443.16327 196.4
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.