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]+ 407.144876 189.4
[M+Na]+ 429.126818 192.7
[M-H]- 405.130324 189.7
[M+NH4]+ 424.171423 194.9
[M+K]+ 445.100758 185.9
[M+H-H2O]+ 389.134860 186.2
[M+HCOO]- 451.135801 202.1
[M+CH3COO]- 465.151451 210.1
[M+Na-2H]- 427.112266 191.0
[M]+ 406.13705142 187.7
[M]- 406.13814858 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.