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]+ 463.331896 221.5
[M+Na]+ 485.313838 221.7
[M-H]- 461.317344 228.9
[M+NH4]+ 480.358443 229.1
[M+K]+ 501.287778 204.8
[M+H-H2O]+ 445.321880 213.5
[M+HCOO]- 507.322821 228.8
[M+CH3COO]- 521.338471 223.0
[M+Na-2H]- 483.299286 220.8
[M]+ 462.32407142 211.8
[M]- 462.32516858 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.