(3beta,22e,24r)-5,8-epidioxy-23-methylergosta-6,22-dien-3-ol (C29H46O3)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C(=C/C(C)C1CCC2C1(CCC3C24C=CC5(C3(CCC(C5)O)C)OO4)C)/C

InChI

InChI=1S/C29H46O3/c1-18(2)21(5)19(3)16-20(4)23-8-9-24-26(23,6)12-11-25-27(7)13-10-22(30)17-28(27)14-15-29(24,25)32-31-28/h14-16,18,20-25,30H,8-13,17H2,1-7H3/b19-16+

InChIKey

BEFYGZGLHDYVIF-KNTRCKAVSA-N

Compound name

6,10-dimethyl-5-[(E)-4,5,6-trimethylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-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]+	443.351976	208.6
[M+Na]+	465.333918	207.9
[M-H]-	441.337424	207.5
[M+NH4]+	460.378523	228.2
[M+K]+	481.307858	204.7
[M+H-H2O]+	425.341960	199.6
[M+HCOO]-	487.342901	202.0
[M+CH3COO]-	501.358551	212.0
[M+Na-2H]-	463.319366	206.7
[M]+	442.34415142	205.8
[M]-	442.34524858	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.351976

208.6

[M+Na]+

465.333918

207.9

[M-H]-

441.337424

207.5

[M+NH4]+

460.378523

228.2

[M+K]+

481.307858

204.7

[M+H-H2O]+

425.341960

199.6

[M+HCOO]-

487.342901

202.0

[M+CH3COO]-

501.358551

212.0

[M+Na-2H]-

463.319366

206.7

[M]+

442.34415142

205.8

[M]-

442.34524858

205.8

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

(3beta,22e,24r)-5,8-epidioxy-23-methylergosta-6,22-dien-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe