PubChemLite - Schembl18157023 (C23H34O3S)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C=C1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C)SC)O

InChI

InChI=1S/C23H34O3S/c1-21-8-4-15(24)12-14(21)13-18(27-3)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)26-23/h12,15-18,20,24H,4-11,13H2,1-3H3/t15-,16-,17-,18+,20+,21-,22-,23+/m0/s1

InChIKey

DIYKBOABTLXNQD-SEUNIJHQSA-N

Compound name

(3S,7R,8R,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-7-methylsulfanylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-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]+	391.23015	192.8
[M+Na]+	413.21209	198.7
[M-H]-	389.21559	198.0
[M+NH4]+	408.25669	215.7
[M+K]+	429.18603	193.7
[M+H-H2O]+	373.22013	188.6
[M+HCOO]-	435.22107	195.2
[M+CH3COO]-	449.23672	200.9
[M+Na-2H]-	411.19754	190.8
[M]+	390.22232	189.5
[M]-	390.22342	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.23015

192.8

[M+Na]+

413.21209

198.7

[M-H]-

389.21559

198.0

[M+NH4]+

408.25669

215.7

[M+K]+

429.18603

193.7

[M+H-H2O]+

373.22013

188.6

[M+HCOO]-

435.22107

195.2

[M+CH3COO]-

449.23672

200.9

[M+Na-2H]-

411.19754

190.8

[M]+

390.22232

189.5

[M]-

390.22342

189.5

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

Schembl18157023

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe