7-methoxyergost-5-ene-3,22-diol (C29H50O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H50O3/c1-17(2)18(3)14-25(31)19(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)32-7/h16-19,21-27,30-31H,8-15H2,1-7H3

InChIKey

UYEMZAOCHUCHMG-UHFFFAOYSA-N

Compound name

17-(3-hydroxy-5,6-dimethylheptan-2-yl)-7-methoxy-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]+	447.383276	218.2
[M+Na]+	469.365218	217.9
[M-H]-	445.368724	217.9
[M+NH4]+	464.409823	234.4
[M+K]+	485.339158	213.1
[M+H-H2O]+	429.373260	213.0
[M+HCOO]-	491.374201	218.3
[M+CH3COO]-	505.389851	236.2
[M+Na-2H]-	467.350666	209.0
[M]+	446.37545142	212.2
[M]-	446.37654858	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.383276

218.2

[M+Na]+

469.365218

217.9

[M-H]-

445.368724

217.9

[M+NH4]+

464.409823

234.4

[M+K]+

485.339158

213.1

[M+H-H2O]+

429.373260

213.0

[M+HCOO]-

491.374201

218.3

[M+CH3COO]-

505.389851

236.2

[M+Na-2H]-

467.350666

209.0

[M]+

446.37545142

212.2

[M]-

446.37654858

212.2

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

7-methoxyergost-5-ene-3,22-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe