CID 5277424

Carbamic acid, [6-amino-4-[[(2e)-1,3-dihydroxy-2-(3-nitrophenyl)-2-propenyl]amino]-5-nitro-2-pyridinyl]-, ethyl ester

Structural Information

Molecular Formula
C17H18N6O8
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)NC(/C(=C/O)/C2=CC(=CC=C2)[N+](=O)[O-])O)[N+](=O)[O-])N
InChI
InChI=1S/C17H18N6O8/c1-2-31-17(26)21-13-7-12(14(23(29)30)15(18)20-13)19-16(25)11(8-24)9-4-3-5-10(6-9)22(27)28/h3-8,16,24-25H,2H2,1H3,(H4,18,19,20,21,26)/b11-8+
InChIKey
QJUJWVBDINNQBG-DHZHZOJOSA-N
Compound name
ethyl N-[6-amino-4-[[(E)-1,3-dihydroxy-2-(3-nitrophenyl)prop-2-enyl]amino]-5-nitropyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.11862 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12590 188.1
[M+Na]+ 457.10784 187.7
[M-H]- 433.11134 190.2
[M+NH4]+ 452.15244 216.5
[M+K]+ 473.08178 177.8
[M+H-H2O]+ 417.11588 186.6
[M+HCOO]- 479.11682 222.7
[M+CH3COO]- 493.13247 217.4
[M+Na-2H]- 455.09329 193.5
[M]+ 434.11807 181.9
[M]- 434.11917 181.9
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.