CID 11821073

Benzoic acid, 4-[[(2z)-3-[[4-amino-6-[(ethoxycarbonyl)amino]-3-nitro-2-pyridinyl]amino]-2-(hydroxyimino)propyl]amino]-, ethyl ester

Structural Information

Molecular Formula
C20H25N7O7
SMILES
CCOC(=O)C1=CC=C(C=C1)NC/C(=N/O)/CNC2=C(C(=CC(=N2)NC(=O)OCC)N)[N+](=O)[O-]
InChI
InChI=1S/C20H25N7O7/c1-3-33-19(28)12-5-7-13(8-6-12)22-10-14(26-30)11-23-18-17(27(31)32)15(21)9-16(24-18)25-20(29)34-4-2/h5-9,22,30H,3-4,10-11H2,1-2H3,(H4,21,23,24,25,29)/b26-14-
InChIKey
JCGNVBFWCDUOOJ-WGARJPEWSA-N
Compound name
ethyl 4-[[(2Z)-3-[[4-amino-6-(ethoxycarbonylamino)-3-nitropyridin-2-yl]amino]-2-hydroxyiminopropyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.18155 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.18883 202.8
[M+Na]+ 498.17077 202.6
[M-H]- 474.17427 207.3
[M+NH4]+ 493.21537 205.9
[M+K]+ 514.14471 198.0
[M+H-H2O]+ 458.17881 195.5
[M+HCOO]- 520.17975 227.2
[M+CH3COO]- 534.19540 241.8
[M+Na-2H]- 496.15622 206.7
[M]+ 475.18100 202.1
[M]- 475.18210 202.1
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.