PubChemLite - Cyathatriol (C20H32O3)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2[C@H]3C[C@H](C(=C[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O)CO)O

InChI

InChI=1S/C20H32O3/c1-12(2)14-5-6-19(3)7-8-20(4)15(18(14)19)10-16(22)13(11-21)9-17(20)23/h9,12,15-17,21-23H,5-8,10-11H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1

InChIKey

YQGDZWWLYAMTAU-HPUSYDDDSA-N

Compound name

(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]indene-6,9-diol

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]+	321.24242	177.5
[M+Na]+	343.22436	182.3
[M-H]-	319.22786	179.8
[M+NH4]+	338.26896	197.0
[M+K]+	359.19830	180.0
[M+H-H2O]+	303.23240	174.3
[M+HCOO]-	365.23334	187.5
[M+CH3COO]-	379.24899	206.0
[M+Na-2H]-	341.20981	176.2
[M]+	320.23459	171.6
[M]-	320.23569	171.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.24242

177.5

[M+Na]+

343.22436

182.3

[M-H]-

319.22786

179.8

[M+NH4]+

338.26896

197.0

[M+K]+

359.19830

180.0

[M+H-H2O]+

303.23240

174.3

[M+HCOO]-

365.23334

187.5

[M+CH3COO]-

379.24899

206.0

[M+Na-2H]-

341.20981

176.2

[M]+

320.23459

171.6

[M]-

320.23569

171.6

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

Cyathatriol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe