CID 4497

Nimodipine

Structural Information

Molecular Formula
C21H26N2O7
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/C21H26N2O7/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/h6-8,11-12,19,22H,9-10H2,1-5H3
InChIKey
UIAGMCDKSXEBJQ-UHFFFAOYSA-N
Compound name
3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

3072
References

45170
Patents

418.174 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.18128 197.6
[M+Na]+ 441.16322 201.3
[M-H]- 417.16672 201.4
[M+NH4]+ 436.20782 204.7
[M+K]+ 457.13716 195.4
[M+H-H2O]+ 401.17126 192.9
[M+HCOO]- 463.17220 214.5
[M+CH3COO]- 477.18785 220.4
[M+Na-2H]- 439.14867 196.2
[M]+ 418.17345 200.4
[M]- 418.17455 200.4
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.