CID 130588

Diperdipine hydrochloride

Structural Information

Molecular Formula
C24H31N3O6
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCN3CCCCC3)C)C
InChI
InChI=1S/C24H31N3O6/c1-4-32-23(28)20-16(2)25-17(3)21(22(20)18-9-8-10-19(15-18)27(30)31)24(29)33-14-13-26-11-6-5-7-12-26/h8-10,15,22,25H,4-7,11-14H2,1-3H3
InChIKey
LBSRZVRITCRLIU-UHFFFAOYSA-N
Compound name
3-O-ethyl 5-O-(2-piperidin-1-ylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

318
Patents

457.22128 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.22856 210.7
[M+Na]+ 480.21050 211.3
[M-H]- 456.21400 214.9
[M+NH4]+ 475.25510 214.0
[M+K]+ 496.18444 203.3
[M+H-H2O]+ 440.21854 203.7
[M+HCOO]- 502.21948 222.9
[M+CH3COO]- 516.23513 226.4
[M+Na-2H]- 478.19595 208.6
[M]+ 457.22073 207.2
[M]- 457.22183 207.2
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.