CID 146369

Cre 223

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

6
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.