CID 48489

66941-31-9

Structural Information

Molecular Formula
C23H33N2O4
SMILES
CCCC[N+](C)(C)C1=CC=C(C=C1)C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OC
InChI
InChI=1S/C23H32N2O4/c1-8-9-14-25(4,5)18-12-10-17(11-13-18)21-19(22(26)28-6)15(2)24-16(3)20(21)23(27)29-7/h10-13,21H,8-9,14H2,1-7H3/p+1
InChIKey
KAVQKJRRLKOHSS-UHFFFAOYSA-O
Compound name
[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-butyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.24402 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.25130 198.7
[M+Na]+ 424.23324 203.8
[M-H]- 400.23674 204.1
[M+NH4]+ 419.27784 208.5
[M+K]+ 440.20718 195.2
[M+H-H2O]+ 384.24128 192.7
[M+HCOO]- 446.24222 215.3
[M+CH3COO]- 460.25787 222.8
[M+Na-2H]- 422.21869 199.7
[M]+ 401.24347 201.8
[M]- 401.24457 201.8
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.