CID 3061838

79820-06-7

Structural Information

Molecular Formula
C27H32NO
SMILES
C[N+]1(CCCC1C(CC2=CC=CC=C2)(CC3=CC=CC=C3)O)CC4=CC=CC=C4
InChI
InChI=1S/C27H32NO/c1-28(22-25-16-9-4-10-17-25)19-11-18-26(28)27(29,20-23-12-5-2-6-13-23)21-24-14-7-3-8-15-24/h2-10,12-17,26,29H,11,18-22H2,1H3/q+1
InChIKey
VSPULWKFFPJZJG-UHFFFAOYSA-N
Compound name
2-(1-benzyl-1-methylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.24838 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.25566 201.3
[M+Na]+ 409.23760 203.9
[M-H]- 385.24110 210.0
[M+NH4]+ 404.28220 213.0
[M+K]+ 425.21154 191.0
[M+H-H2O]+ 369.24564 193.1
[M+HCOO]- 431.24658 216.8
[M+CH3COO]- 445.26223 209.8
[M+Na-2H]- 407.22305 204.8
[M]+ 386.24783 195.8
[M]- 386.24893 195.8
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.