CID 118753599

Chembl3544800

Structural Information

Molecular Formula
C19H22N2O7
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC(C)(C)O)C2=CC=CC=C2[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C19H22N2O7/c1-10-14(17(22)23)16(12-7-5-6-8-13(12)21(26)27)15(11(2)20-10)18(24)28-9-19(3,4)25/h5-8,16,20,25H,9H2,1-4H3,(H,22,23)
InChIKey
RDURPJVQMHMFAY-UHFFFAOYSA-N
Compound name
5-(2-hydroxy-2-methylpropoxy)carbonyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.1427 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.149976 187.0
[M+Na]+ 413.131918 191.3
[M-H]- 389.135424 188.8
[M+NH4]+ 408.176523 194.1
[M+K]+ 429.105858 184.3
[M+H-H2O]+ 373.139960 183.9
[M+HCOO]- 435.140901 201.2
[M+CH3COO]- 449.156551 210.0
[M+Na-2H]- 411.117366 188.7
[M]+ 390.14215142 185.8
[M]- 390.14324858 185.8
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.