CID 90958

23617-25-6

Structural Information

Molecular Formula
C30H42N2O2
SMILES
CC1CCC[N+](C1)(C)CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)C[N+]4(CCCC(C4)C)C
InChI
InChI=1S/C30H42N2O2/c1-23-7-5-17-31(3,19-23)21-29(33)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30(34)22-32(4)18-6-8-24(2)20-32/h9-16,23-24H,5-8,17-22H2,1-4H3/q+2
InChIKey
CQOQXLKJPSBANU-UHFFFAOYSA-N
Compound name
2-(1,3-dimethylpiperidin-1-ium-1-yl)-1-[4-[4-[2-(1,3-dimethylpiperidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.32462 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.33190 221.5
[M+Na]+ 485.31384 221.7
[M-H]- 461.31734 228.9
[M+NH4]+ 480.35844 229.1
[M+K]+ 501.28778 204.8
[M+H-H2O]+ 445.32188 213.5
[M+HCOO]- 507.32282 228.8
[M+CH3COO]- 521.33847 223.0
[M+Na-2H]- 483.29929 220.8
[M]+ 462.32407 211.8
[M]- 462.32517 211.8
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.