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

10
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

literature stripe

Patent stripe

patents stripe