CID 6320870

Carbamic acid, [4-amino-6-[[(1r,2z)-3-hydroxy-2-(4-hydroxyphenyl)-1-methyl-2-propenyl]amino]-5-nitro-2-pyridinyl]-, ethyl ester

Structural Information

Molecular Formula
C18H21N5O6
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)N)[N+](=O)[O-])N[C@H](C)/C(=C\O)/C2=CC=C(C=C2)O
InChI
InChI=1S/C18H21N5O6/c1-3-29-18(26)22-15-8-14(19)16(23(27)28)17(21-15)20-10(2)13(9-24)11-4-6-12(25)7-5-11/h4-10,24-25H,3H2,1-2H3,(H4,19,20,21,22,26)/b13-9+/t10-/m1/s1
InChIKey
ASBKFHXPYPZHOR-QQMDNXKGSA-N
Compound name
ethyl N-[4-amino-6-[[(Z,2R)-4-hydroxy-3-(4-hydroxyphenyl)but-3-en-2-yl]amino]-5-nitropyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.14917 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.15645 188.8
[M+Na]+ 426.13839 190.8
[M-H]- 402.14189 191.2
[M+NH4]+ 421.18299 194.4
[M+K]+ 442.11233 184.1
[M+H-H2O]+ 386.14643 183.6
[M+HCOO]- 448.14737 209.0
[M+CH3COO]- 462.16302 220.0
[M+Na-2H]- 424.12384 190.8
[M]+ 403.14862 185.1
[M]- 403.14972 185.1
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.