PubChemLite - Beta-cortol (C21H36O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4([C@@H](CO)O)O)C)O)O

InChI

InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17-,18-,19+,20+,21+/m1/s1

InChIKey

FFPUNPBUZDTHJI-ZFOKFBPFSA-N

Compound name

(3R,5R,8S,9S,10S,11S,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-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]+	369.26358	192.7
[M+Na]+	391.24552	195.9
[M-H]-	367.24902	190.0
[M+NH4]+	386.29012	212.3
[M+K]+	407.21946	190.3
[M+H-H2O]+	351.25356	189.2
[M+HCOO]-	413.25450	193.1
[M+CH3COO]-	427.27015	208.8
[M+Na-2H]-	389.23097	191.0
[M]+	368.25575	183.5
[M]-	368.25685	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.26358

192.7

[M+Na]+

391.24552

195.9

[M-H]-

367.24902

190.0

[M+NH4]+

386.29012

212.3

[M+K]+

407.21946

190.3

[M+H-H2O]+

351.25356

189.2

[M+HCOO]-

413.25450

193.1

[M+CH3COO]-

427.27015

208.8

[M+Na-2H]-

389.23097

191.0

[M]+

368.25575

183.5

[M]-

368.25685

183.5

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

Beta-cortol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe