PubChemLite - 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]+	447.38328	218.2
[M+Na]+	469.36522	217.9
[M-H]-	445.36872	217.9
[M+NH4]+	464.40982	234.4
[M+K]+	485.33916	213.1
[M+H-H2O]+	429.37326	213.0
[M+HCOO]-	491.37420	218.3
[M+CH3COO]-	505.38985	236.2
[M+Na-2H]-	467.35067	209.0
[M]+	446.37545	212.2
[M]-	446.37655	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.38328

218.2

[M+Na]+

469.36522

217.9

[M-H]-

445.36872

217.9

[M+NH4]+

464.40982

234.4

[M+K]+

485.33916

213.1

[M+H-H2O]+

429.37326

213.0

[M+HCOO]-

491.37420

218.3

[M+CH3COO]-

505.38985

236.2

[M+Na-2H]-

467.35067

209.0

[M]+

446.37545

212.2

[M]-

446.37655

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