CID 135789

Mpc 2101

Structural Information

Molecular Formula
C20H22N2O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC2CC2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C20H22N2O6/c1-11-16(19(23)27-3)18(14-5-4-6-15(9-14)22(25)26)17(12(2)21-11)20(24)28-10-13-7-8-13/h4-6,9,13,18,21H,7-8,10H2,1-3H3
InChIKey
FNGPMPHEAXVWAY-UHFFFAOYSA-N
Compound name
5-O-(cyclopropylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

386.1478 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.15508 183.8
[M+Na]+ 409.13702 190.3
[M-H]- 385.14052 191.4
[M+NH4]+ 404.18162 188.1
[M+K]+ 425.11096 181.5
[M+H-H2O]+ 369.14506 179.8
[M+HCOO]- 431.14600 202.6
[M+CH3COO]- 445.16165 215.0
[M+Na-2H]- 407.12247 184.6
[M]+ 386.14725 186.7
[M]- 386.14835 186.7
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.