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

58
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

literature stripe

Patent stripe

patents stripe