CID 508857

3-methoxy-2-nitro-n-[2-oxo-2-[[(3r)-1-(p-tolylmethyl)pyrrolidin-3-yl]amino]ethyl]benzamide

Structural Information

Molecular Formula
C22H26N4O5
SMILES
CC1=CC=C(C=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=C(C(=CC=C3)OC)[N+](=O)[O-]
InChI
InChI=1S/C22H26N4O5/c1-15-6-8-16(9-7-15)13-25-11-10-17(14-25)24-20(27)12-23-22(28)18-4-3-5-19(31-2)21(18)26(29)30/h3-9,17H,10-14H2,1-2H3,(H,23,28)(H,24,27)/t17-/m1/s1
InChIKey
ADSCNNNSOCQOHF-QGZVFWFLSA-N
Compound name
3-methoxy-N-[2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.1903 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.19758 200.0
[M+Na]+ 449.17952 201.0
[M-H]- 425.18302 207.8
[M+NH4]+ 444.22412 207.8
[M+K]+ 465.15346 193.7
[M+H-H2O]+ 409.18756 194.0
[M+HCOO]- 471.18850 221.3
[M+CH3COO]- 485.20415 225.8
[M+Na-2H]- 447.16497 200.5
[M]+ 426.18975 197.5
[M]- 426.19085 197.5
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.