PubChemLite - 5alpha,8alpha-epidioxycholest-6-en-3beta-ol (C27H44O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C

InChI

InChI=1S/C27H44O3/c1-18(2)7-6-8-19(3)21-9-10-22-24(21,4)13-12-23-25(5)14-11-20(28)17-26(25)15-16-27(22,23)30-29-26/h15-16,18-23,28H,6-14,17H2,1-5H3/t19-,20+,21-,22-,23-,24-,25-,26-,27+/m1/s1

InChIKey

FOISYVRNZSWLHL-MEKQHADNSA-N

Compound name

(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylheptan-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]+	417.33632	200.7
[M+Na]+	439.31826	201.3
[M-H]-	415.32176	200.2
[M+NH4]+	434.36286	221.7
[M+K]+	455.29220	197.7
[M+H-H2O]+	399.32630	190.8
[M+HCOO]-	461.32724	196.8
[M+CH3COO]-	475.34289	205.2
[M+Na-2H]-	437.30371	201.8
[M]+	416.32849	199.2
[M]-	416.32959	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.33632

200.7

[M+Na]+

439.31826

201.3

[M-H]-

415.32176

200.2

[M+NH4]+

434.36286

221.7

[M+K]+

455.29220

197.7

[M+H-H2O]+

399.32630

190.8

[M+HCOO]-

461.32724

196.8

[M+CH3COO]-

475.34289

205.2

[M+Na-2H]-

437.30371

201.8

[M]+

416.32849

199.2

[M]-

416.32959

199.2

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

5alpha,8alpha-epidioxycholest-6-en-3beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe