PubChemLite - Benzylsulfanylmethyl(dimethyl)[?]triol (C26H38O3S)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3C24CC[C@@]([C@H](C3)C4)(CSCC5=CC=CC=C5)O)(C)O)O

InChI

InChI=1S/C26H38O3S/c1-23-11-10-22(27)24(2,28)21(23)9-8-19-14-20-15-25(19,23)12-13-26(20,29)17-30-16-18-6-4-3-5-7-18/h3-7,19-22,27-29H,8-17H2,1-2H3/t19-,20+,21+,22+,23-,24-,25?,26-/m0/s1

InChIKey

MQJISBGGXLIZNR-GTAXXDRLSA-N

Compound name

(2S,5R,6S,7R,10S,12R,13R)-13-(benzylsulfanylmethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,6,13-triol

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]+	431.26146	203.1
[M+Na]+	453.24340	206.9
[M-H]-	429.24690	204.5
[M+NH4]+	448.28800	223.7
[M+K]+	469.21734	200.0
[M+H-H2O]+	413.25144	196.3
[M+HCOO]-	475.25238	202.9
[M+CH3COO]-	489.26803	208.7
[M+Na-2H]-	451.22885	204.2
[M]+	430.25363	199.4
[M]-	430.25473	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.26146

203.1

[M+Na]+

453.24340

206.9

[M-H]-

429.24690

204.5

[M+NH4]+

448.28800

223.7

[M+K]+

469.21734

200.0

[M+H-H2O]+

413.25144

196.3

[M+HCOO]-

475.25238

202.9

[M+CH3COO]-

489.26803

208.7

[M+Na-2H]-

451.22885

204.2

[M]+

430.25363

199.4

[M]-

430.25473

199.4

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

Benzylsulfanylmethyl(dimethyl)[?]triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe