CID 431575

Schembl13328092

Structural Information

Molecular Formula
C22H21N5O5
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)NCC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)[N+](=O)[O-])N
InChI
InChI=1S/C22H21N5O5/c1-2-32-22(29)26-19-12-17(20(27(30)31)21(23)25-19)24-13-18(28)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H4,23,24,25,26,29)
InChIKey
WNQCOBXBUCQKIQ-UHFFFAOYSA-N
Compound name
ethyl N-[6-amino-5-nitro-4-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

435.15427 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.16155 199.4
[M+Na]+ 458.14349 201.6
[M-H]- 434.14699 207.1
[M+NH4]+ 453.18809 204.3
[M+K]+ 474.11743 193.7
[M+H-H2O]+ 418.15153 191.9
[M+HCOO]- 480.15247 222.9
[M+CH3COO]- 494.16812 230.1
[M+Na-2H]- 456.12894 203.7
[M]+ 435.15372 197.3
[M]- 435.15482 197.3
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

patents stripe