CID 3057558

Acetoxytropacin, hydrochloride

Structural Information

Molecular Formula
C24H27NO4
SMILES
CC(=O)OC1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)OC3CC4CCC(C3)N4C
InChI
InChI=1S/C24H27NO4/c1-16(26)28-21-12-8-18(9-13-21)23(17-6-4-3-5-7-17)24(27)29-22-14-19-10-11-20(15-22)25(19)2/h3-9,12-13,19-20,22-23H,10-11,14-15H2,1-2H3
InChIKey
UXUHJXZLCIOBQT-UHFFFAOYSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-acetyloxyphenyl)-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.194 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.20128 195.9
[M+Na]+ 416.18322 198.5
[M-H]- 392.18672 202.3
[M+NH4]+ 411.22782 208.0
[M+K]+ 432.15716 194.9
[M+H-H2O]+ 376.19126 186.5
[M+HCOO]- 438.19220 209.3
[M+CH3COO]- 452.20785 221.9
[M+Na-2H]- 414.16867 192.8
[M]+ 393.19345 195.2
[M]- 393.19455 195.2
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.