1172576-96-3 (C22H30OS2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5(CC[C@H]34)SCCS5

InChI

InChI=1S/C22H30OS2/c1-3-21(23)10-8-19-18-5-4-15-14-22(24-12-13-25-22)11-7-16(15)17(18)6-9-20(19,21)2/h1,14,16-19,23H,4-13H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1

InChIKey

JONREGJKTQJSJM-XUDSTZEESA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-17-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]+	375.181076	198.3
[M+Na]+	397.163018	210.0
[M-H]-	373.166524	202.1
[M+NH4]+	392.207623	221.3
[M+K]+	413.136958	195.7
[M+H-H2O]+	357.171060	189.8
[M+HCOO]-	419.172001	194.5
[M+CH3COO]-	433.187651	205.1
[M+Na-2H]-	395.148466	196.4
[M]+	374.17325142	189.4
[M]-	374.17434858	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.181076

198.3

[M+Na]+

397.163018

210.0

[M-H]-

373.166524

202.1

[M+NH4]+

392.207623

221.3

[M+K]+

413.136958

195.7

[M+H-H2O]+

357.171060

189.8

[M+HCOO]-

419.172001

194.5

[M+CH3COO]-

433.187651

205.1

[M+Na-2H]-

395.148466

196.4

[M]+

374.17325142

189.4

[M]-

374.17434858

189.4

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

1172576-96-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe