CID 3061735

Piperidinium, 1-(1,3-dioxolan-2-ylmethyl)-4-hydroxy-1-methyl-, bromide benzilate, trans-

Structural Information

Molecular Formula
C24H30NO5
SMILES
C[N+]1(CCC(CC1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CC4OCCO4
InChI
InChI=1S/C24H30NO5/c1-25(18-22-28-16-17-29-22)14-12-21(13-15-25)30-23(26)24(27,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,21-22,27H,12-18H2,1H3/q+1
InChIKey
NUOGUPLCTJQCPL-UHFFFAOYSA-N
Compound name
[1-(1,3-dioxolan-2-ylmethyl)-1-methylpiperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.2124 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.21968 199.8
[M+Na]+ 435.20162 200.3
[M-H]- 411.20512 209.4
[M+NH4]+ 430.24622 207.2
[M+K]+ 451.17556 193.5
[M+H-H2O]+ 395.20966 192.7
[M+HCOO]- 457.21060 210.2
[M+CH3COO]- 471.22625 210.0
[M+Na-2H]- 433.18707 203.4
[M]+ 412.21185 194.6
[M]- 412.21295 194.6
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.