CID 118753600

Chembl3544801

Structural Information

Molecular Formula
C19H22N2O8
SMILES
CC1=C(C(C(=C(N1)CO)C(=O)O)C2=CC=CC=C2[N+](=O)[O-])C(=O)OCC(C)(C)O
InChI
InChI=1S/C19H22N2O8/c1-10-14(18(25)29-9-19(2,3)26)15(16(17(23)24)12(8-22)20-10)11-6-4-5-7-13(11)21(27)28/h4-7,15,20,22,26H,8-9H2,1-3H3,(H,23,24)
InChIKey
MISIVWJIYYKBHA-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-5-(2-hydroxy-2-methylpropoxy)carbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.1376 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.14488 189.4
[M+Na]+ 429.12682 192.7
[M-H]- 405.13032 189.7
[M+NH4]+ 424.17142 194.9
[M+K]+ 445.10076 185.9
[M+H-H2O]+ 389.13486 186.2
[M+HCOO]- 451.13580 202.1
[M+CH3COO]- 465.15145 210.1
[M+Na-2H]- 427.11227 191.0
[M]+ 406.13705 187.7
[M]- 406.13815 187.7
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.