CID 508897

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

Structural Information

Molecular Formula
C22H27N5O4
SMILES
CC1=CC(=C(C=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N)C
InChI
InChI=1S/C22H27N5O4/c1-14-3-4-16(15(2)9-14)12-26-8-7-17(13-26)25-21(28)11-24-22(29)19-10-18(27(30)31)5-6-20(19)23/h3-6,9-10,17H,7-8,11-13,23H2,1-2H3,(H,24,29)(H,25,28)/t17-/m1/s1
InChIKey
STZOBRZJGUIVTB-QGZVFWFLSA-N
Compound name
2-amino-N-[2-[[(3R)-1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.2063 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.21358 200.0
[M+Na]+ 448.19552 201.3
[M-H]- 424.19902 207.6
[M+NH4]+ 443.24012 207.7
[M+K]+ 464.16946 193.2
[M+H-H2O]+ 408.20356 194.2
[M+HCOO]- 470.20450 221.5
[M+CH3COO]- 484.22015 229.5
[M+Na-2H]- 446.18097 199.5
[M]+ 425.20575 195.0
[M]- 425.20685 195.0
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.