CID 3061737

79708-72-8

Structural Information

Molecular Formula
C24H28NO5
SMILES
C[N+]1(CCC(CC1)OC(=O)C2C3=CC=CC=C3OC4=CC=CC=C24)CC5OCCO5
InChI
InChI=1S/C24H28NO5/c1-25(16-22-27-14-15-28-22)12-10-17(11-13-25)29-24(26)23-18-6-2-4-8-20(18)30-21-9-5-3-7-19(21)23/h2-9,17,22-23H,10-16H2,1H3/q+1
InChIKey
GBIMLZIISZNTLV-UHFFFAOYSA-N
Compound name
[1-(1,3-dioxolan-2-ylmethyl)-1-methylpiperidin-1-ium-4-yl] 9H-xanthene-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.19675 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.20403 198.8
[M+Na]+ 433.18597 201.8
[M-H]- 409.18947 209.0
[M+NH4]+ 428.23057 208.1
[M+K]+ 449.15991 195.5
[M+H-H2O]+ 393.19401 191.2
[M+HCOO]- 455.19495 207.7
[M+CH3COO]- 469.21060 215.1
[M+Na-2H]- 431.17142 202.1
[M]+ 410.19620 195.7
[M]- 410.19730 195.7
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.