PubChemLite - Xysmalogenin (C23H32O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O

InChI

InChI=1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h3,11,16-19,24,26H,4-10,12-13H2,1-2H3/t16-,17+,18-,19+,21-,22+,23-/m0/s1

InChIKey

ZICGJBPBLVXOBM-MITUEXOSSA-N

Compound name

3-[(3S,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

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]+	373.23735	191.1
[M+Na]+	395.21929	196.8
[M-H]-	371.22279	197.0
[M+NH4]+	390.26389	212.8
[M+K]+	411.19323	191.3
[M+H-H2O]+	355.22733	185.6
[M+HCOO]-	417.22827	198.0
[M+CH3COO]-	431.24392	199.4
[M+Na-2H]-	393.20474	189.6
[M]+	372.22952	184.9
[M]-	372.23062	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.23735

191.1

[M+Na]+

395.21929

196.8

[M-H]-

371.22279

197.0

[M+NH4]+

390.26389

212.8

[M+K]+

411.19323

191.3

[M+H-H2O]+

355.22733

185.6

[M+HCOO]-

417.22827

198.0

[M+CH3COO]-

431.24392

199.4

[M+Na-2H]-

393.20474

189.6

[M]+

372.22952

184.9

[M]-

372.23062

184.9

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

Xysmalogenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe