CID 5277403

Carbamic acid, [6-amino-4-[[(2e)-3-hydroxy-2-[(methylphenylamino)methyl]-2-propenyl]amino]-5-nitro-2-pyridinyl]-, ethyl ester

Structural Information

Molecular Formula
C19H24N6O5
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)NC/C(=C\O)/CN(C)C2=CC=CC=C2)[N+](=O)[O-])N
InChI
InChI=1S/C19H24N6O5/c1-3-30-19(27)23-16-9-15(17(25(28)29)18(20)22-16)21-10-13(12-26)11-24(2)14-7-5-4-6-8-14/h4-9,12,26H,3,10-11H2,1-2H3,(H4,20,21,22,23,27)/b13-12+
InChIKey
QTVUVJIJCUQJER-OUKQBFOZSA-N
Compound name
ethyl N-[6-amino-4-[[(E)-3-hydroxy-2-[(N-methylanilino)methyl]prop-2-enyl]amino]-5-nitropyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.18082 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.18810 193.2
[M+Na]+ 439.17004 194.0
[M-H]- 415.17354 197.6
[M+NH4]+ 434.21464 199.1
[M+K]+ 455.14398 188.0
[M+H-H2O]+ 399.17808 186.8
[M+HCOO]- 461.17902 216.7
[M+CH3COO]- 475.19467 229.1
[M+Na-2H]- 437.15549 196.6
[M]+ 416.18027 190.8
[M]- 416.18137 190.8
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.