CID 3057548

74051-33-5

Structural Information

Molecular Formula
C30H42NO3
SMILES
CCCCCCCC[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C
InChI
InChI=1S/C30H42NO3/c1-3-4-5-6-7-14-21-31(2)26-19-20-27(31)23-28(22-26)34-29(32)30(33,24-15-10-8-11-16-24)25-17-12-9-13-18-25/h8-13,15-18,26-28,33H,3-7,14,19-23H2,1-2H3/q+1
InChIKey
KEXZHVFOTRXNIA-UHFFFAOYSA-N
Compound name
(8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.31647 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.32375 223.8
[M+Na]+ 487.30569 223.8
[M-H]- 463.30919 227.7
[M+NH4]+ 482.35029 234.2
[M+K]+ 503.27963 211.9
[M+H-H2O]+ 447.31373 216.4
[M+HCOO]- 509.31467 233.0
[M+CH3COO]- 523.33032 226.1
[M+Na-2H]- 485.29114 224.3
[M]+ 464.31592 221.4
[M]- 464.31702 221.4
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.