CID 71522

Etipirium iodide

Structural Information

Molecular Formula
C21H26NO3
SMILES
C[N+]1(CCCC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O
InChI
InChI=1S/C21H26NO3/c1-22(14-8-9-15-22)16-17-25-20(23)21(24,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,24H,8-9,14-17H2,1H3/q+1
InChIKey
VQBOTFUMIIUSAV-UHFFFAOYSA-N
Compound name
2-(1-methylpyrrolidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3412
Patents

340.19125 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.198526 185.4
[M+Na]+ 363.180468 188.4
[M-H]- 339.183974 191.6
[M+NH4]+ 358.225073 199.3
[M+K]+ 379.154408 178.5
[M+H-H2O]+ 323.188510 179.4
[M+HCOO]- 385.189451 201.5
[M+CH3COO]- 399.205101 197.9
[M+Na-2H]- 361.165916 190.2
[M]+ 340.19070142 181.7
[M]- 340.19179858 181.7
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

patents stripe