CID 146369

92565-17-8

Structural Information

Molecular Formula
C21H24N2O7
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC2CCCO2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C21H24N2O7/c1-12-17(20(24)28-3)19(14-6-4-7-15(10-14)23(26)27)18(13(2)22-12)21(25)30-11-16-8-5-9-29-16/h4,6-7,10,16,19,22H,5,8-9,11H2,1-3H3
InChIKey
FVDUPZNDOAARRO-UHFFFAOYSA-N
Compound name
3-O-methyl 5-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

416.15836 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.16564 198.0
[M+Na]+ 439.14758 200.8
[M-H]- 415.15108 205.5
[M+NH4]+ 434.19218 205.1
[M+K]+ 455.12152 195.0
[M+H-H2O]+ 399.15562 193.5
[M+HCOO]- 461.15656 214.2
[M+CH3COO]- 475.17221 216.8
[M+Na-2H]- 437.13303 196.7
[M]+ 416.15781 197.3
[M]- 416.15891 197.3
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