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
1
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]+ 375.15508 185.2
[M+Na]+ 397.13702 189.6
[M-H]- 373.14052 188.0
[M+NH4]+ 392.18162 193.6
[M+K]+ 413.11096 182.6
[M+H-H2O]+ 357.14506 181.5
[M+HCOO]- 419.14600 201.3
[M+CH3COO]- 433.16165 210.6
[M+Na-2H]- 395.12247 184.1
[M]+ 374.14725 184.3
[M]- 374.14835 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.