PubChemLite - Xorphanol mesylate (C23H31NO)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC(=C)C[C@@]23[C@@H]1[C@@H](CC4=C2C=C(C=C4)O)N(CC3)CC5CCC5

InChI

InChI=1S/C23H31NO/c1-15-10-16(2)22-21-11-18-6-7-19(25)12-20(18)23(22,13-15)8-9-24(21)14-17-4-3-5-17/h6-7,12,16-17,21-22,25H,1,3-5,8-11,13-14H2,2H3/t16-,21+,22-,23+/m0/s1

InChIKey

AZJPPZHRNFQRRE-AZIXLERZSA-N

Compound name

(1R,9R,10R,11S)-17-(cyclobutylmethyl)-11-methyl-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	338.24785	185.7
[M+Na]+	360.22979	193.7
[M+NH4]+	355.27439	192.9
[M+K]+	376.20373	184.5
[M-H]-	336.23329	188.0
[M+Na-2H]-	358.21524	187.2
[M]+	337.24002	186.5
[M]-	337.24112	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.24785

185.7

[M+Na]+

360.22979

193.7

[M+NH4]+

355.27439

192.9

[M+K]+

376.20373

184.5

[M-H]-

336.23329

188.0

[M+Na-2H]-

358.21524

187.2

[M]+

337.24002

186.5

[M]-

337.24112

186.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Xorphanol mesylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe