Epitiostanol (C19H30OS)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@@H]5[C@H](C4)S5)C

InChI

InChI=1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,16+,17-,18-,19-/m0/s1

InChIKey

OBMLHUPNRURLOK-XGRAFVIBSA-N

Compound name

(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-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]+	307.209026	169.0
[M+Na]+	329.190968	175.6
[M-H]-	305.194474	172.5
[M+NH4]+	324.235573	188.2
[M+K]+	345.164908	170.7
[M+H-H2O]+	289.199010	164.4
[M+HCOO]-	351.199951	171.1
[M+CH3COO]-	365.215601	177.5
[M+Na-2H]-	327.176416	169.6
[M]+	306.20120142	166.7
[M]-	306.20229858	166.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.209026

169.0

[M+Na]+

329.190968

175.6

[M-H]-

305.194474

172.5

[M+NH4]+

324.235573

188.2

[M+K]+

345.164908

170.7

[M+H-H2O]+

289.199010

164.4

[M+HCOO]-

351.199951

171.1

[M+CH3COO]-

365.215601

177.5

[M+Na-2H]-

327.176416

169.6

[M]+

306.20120142

166.7

[M]-

306.20229858

166.7

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

Epitiostanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe