Stigmast-5-ene-3,22-diol (C29H50O2)

Structural Information

Molecular Formula

SMILES

CCC(CC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)C(C)C

InChI

InChI=1S/C29H50O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,30-31H,7,9-17H2,1-6H3

InChIKey

YCZQDKIUGZGCAN-UHFFFAOYSA-N

Compound name

17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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]+	431.388346	216.5
[M+Na]+	453.370288	215.4
[M-H]-	429.373794	215.9
[M+NH4]+	448.414893	233.1
[M+K]+	469.344228	209.8
[M+H-H2O]+	413.378330	210.8
[M+HCOO]-	475.379271	216.5
[M+CH3COO]-	489.394921	232.8
[M+Na-2H]-	451.355736	207.3
[M]+	430.38052142	208.5
[M]-	430.38161858	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.388346

216.5

[M+Na]+

453.370288

215.4

[M-H]-

429.373794

215.9

[M+NH4]+

448.414893

233.1

[M+K]+

469.344228

209.8

[M+H-H2O]+

413.378330

210.8

[M+HCOO]-

475.379271

216.5

[M+CH3COO]-

489.394921

232.8

[M+Na-2H]-

451.355736

207.3

[M]+

430.38052142

208.5

[M]-

430.38161858

208.5

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

Stigmast-5-ene-3,22-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe