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

22
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

literature stripe

Patent stripe

patents stripe