CID 508896

2-amino-n-[2-[[(3r)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-2-oxo-ethyl]-5-nitro-benzamide

Structural Information

Molecular Formula
C21H23N5O6
SMILES
C1CN(C[C@@H]1NC(=O)CNC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C21H23N5O6/c22-17-3-2-15(26(29)30)8-16(17)21(28)23-9-20(27)24-14-5-6-25(11-14)10-13-1-4-18-19(7-13)32-12-31-18/h1-4,7-8,14H,5-6,9-12,22H2,(H,23,28)(H,24,27)/t14-/m1/s1
InChIKey
GQIKNSVHYNPYEE-CQSZACIVSA-N
Compound name
2-amino-N-[2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.16483 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.17211 198.9
[M+Na]+ 464.15405 199.1
[M-H]- 440.15755 208.6
[M+NH4]+ 459.19865 205.3
[M+K]+ 480.12799 194.2
[M+H-H2O]+ 424.16209 194.4
[M+HCOO]- 486.16303 218.0
[M+CH3COO]- 500.17868 229.1
[M+Na-2H]- 462.13950 201.3
[M]+ 441.16428 195.5
[M]- 441.16538 195.5
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.