CID 10431202

Nimodipine (m3)

Structural Information

Molecular Formula
C20H22N2O7
SMILES
CC1=C(C(=C(C(=N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCO
InChI
InChI=1S/C20H22N2O7/c1-11(2)29-20(25)17-13(4)21-12(3)16(19(24)28-9-8-23)18(17)14-6-5-7-15(10-14)22(26)27/h5-7,10-11,23H,8-9H2,1-4H3
InChIKey
PWPBMCUBOQNEJD-UHFFFAOYSA-N
Compound name
5-O-(2-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

402.1427 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.14998 192.0
[M+Na]+ 425.13192 197.1
[M-H]- 401.13542 196.4
[M+NH4]+ 420.17652 199.9
[M+K]+ 441.10586 191.2
[M+H-H2O]+ 385.13996 187.4
[M+HCOO]- 447.14090 210.7
[M+CH3COO]- 461.15655 217.1
[M+Na-2H]- 423.11737 192.0
[M]+ 402.14215 195.9
[M]- 402.14325 195.9
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.