CID 5277687

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

Structural Information

Molecular Formula
C20H25N5O8
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)NC/C(=C\O)/C2=C(C(=C(C=C2)OC)OC)OC)[N+](=O)[O-])N
InChI
InChI=1S/C20H25N5O8/c1-5-33-20(27)24-15-8-13(16(25(28)29)19(21)23-15)22-9-11(10-26)12-6-7-14(30-2)18(32-4)17(12)31-3/h6-8,10,26H,5,9H2,1-4H3,(H4,21,22,23,24,27)/b11-10+
InChIKey
HZUZGLKUAPWCNP-ZHACJKMWSA-N
Compound name
ethyl N-[6-amino-4-[[(Z)-3-hydroxy-2-(2,3,4-trimethoxyphenyl)prop-2-enyl]amino]-5-nitropyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.17032 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.17760 204.0
[M+Na]+ 486.15954 206.7
[M-H]- 462.16304 207.9
[M+NH4]+ 481.20414 208.2
[M+K]+ 502.13348 201.5
[M+H-H2O]+ 446.16758 197.7
[M+HCOO]- 508.16852 225.9
[M+CH3COO]- 522.18417 234.6
[M+Na-2H]- 484.14499 205.9
[M]+ 463.16977 206.6
[M]- 463.17087 206.6
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.