CID 14900023

Schembl7432246

Structural Information

Molecular Formula
C19H22N2O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C19H22N2O6/c1-10(2)9-27-19(24)16-12(4)20-11(3)15(18(22)23)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,10,17,20H,9H2,1-4H3,(H,22,23)
InChIKey
DQPHLBVFFWESCR-UHFFFAOYSA-N
Compound name
2,6-dimethyl-5-(2-methylpropoxycarbonyl)-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

374.1478 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.155076 185.2
[M+Na]+ 397.137018 189.6
[M-H]- 373.140524 188.0
[M+NH4]+ 392.181623 193.6
[M+K]+ 413.110958 182.6
[M+H-H2O]+ 357.145060 181.5
[M+HCOO]- 419.146001 201.3
[M+CH3COO]- 433.161651 210.6
[M+Na-2H]- 395.122466 184.1
[M]+ 374.14725142 184.3
[M]- 374.14834858 184.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe