CID 529928

Dehydro nimodipine

Structural Information

Molecular Formula
C21H24N2O7
SMILES
CC1=C(C(=C(C(=N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC
InChI
InChI=1S/C21H24N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12H,9-10H2,1-5H3
InChIKey
SJJUCKCPGPCJQM-UHFFFAOYSA-N
Compound name
5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

59
Patents

416.15836 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.16564 196.8
[M+Na]+ 439.14758 202.0
[M-H]- 415.15108 202.5
[M+NH4]+ 434.19218 204.9
[M+K]+ 455.12152 196.7
[M+H-H2O]+ 399.15562 191.8
[M+HCOO]- 461.15656 216.7
[M+CH3COO]- 475.17221 222.4
[M+Na-2H]- 437.13303 196.7
[M]+ 416.15781 202.8
[M]- 416.15891 202.8
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.