CID 11821072

[(e)-[2-[[4-(benzhydrylamino)-6-(ethoxycarbonylamino)-3-nitro-2-pyridyl]amino]-1-methyl-ethylidene]amino]carbamic acid

Structural Information

Molecular Formula
C25H27N7O6
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)NC(C2=CC=CC=C2)C3=CC=CC=C3)[N+](=O)[O-])NC/C(=N/NC(=O)O)/C
InChI
InChI=1S/C25H27N7O6/c1-3-38-25(35)29-20-14-19(22(32(36)37)23(28-20)26-15-16(2)30-31-24(33)34)27-21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,21,31H,3,15H2,1-2H3,(H,33,34)(H3,26,27,28,29,35)/b30-16+
InChIKey
YIVMMJOGUPNWTP-OKCVXOCRSA-N
Compound name
[(E)-1-[[4-(benzhydrylamino)-6-(ethoxycarbonylamino)-3-nitropyridin-2-yl]amino]propan-2-ylideneamino]carbamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.2023 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.20958 214.1
[M+Na]+ 544.19152 211.4
[M-H]- 520.19502 221.3
[M+NH4]+ 539.23612 214.5
[M+K]+ 560.16546 205.9
[M+H-H2O]+ 504.19956 205.5
[M+HCOO]- 566.20050 237.4
[M+CH3COO]- 580.21615 250.1
[M+Na-2H]- 542.17697 219.0
[M]+ 521.20175 211.3
[M]- 521.20285 211.3
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

No patent data available for this compound.