Stigmastentriol (C29H50O3)

Structural Information

Molecular Formula

SMILES

CCC(CC(C(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)O)C(C)C

InChI

InChI=1S/C29H50O3/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32/h16-19,21-27,30-32H,7-15H2,1-6H3

InChIKey

NZSAHCYFUVNLPX-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]phenanthrene-3,7-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]+	447.383276	218.4
[M+Na]+	469.365218	217.7
[M-H]-	445.368724	216.8
[M+NH4]+	464.409823	234.0
[M+K]+	485.339158	212.4
[M+H-H2O]+	429.373260	213.7
[M+HCOO]-	491.374201	217.1
[M+CH3COO]-	505.389851	234.1
[M+Na-2H]-	467.350666	208.9
[M]+	446.37545142	210.8
[M]-	446.37654858	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.383276

218.4

[M+Na]+

469.365218

217.7

[M-H]-

445.368724

216.8

[M+NH4]+

464.409823

234.0

[M+K]+

485.339158

212.4

[M+H-H2O]+

429.373260

213.7

[M+HCOO]-

491.374201

217.1

[M+CH3COO]-

505.389851

234.1

[M+Na-2H]-

467.350666

208.9

[M]+

446.37545142

210.8

[M]-

446.37654858

210.8

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

Stigmastentriol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe