PubChemLite - 3,5-dihydroxyergosta-7,22-dien-6-one (C28H44O3)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C2=CC(=O)C4(C3(CCC(C4)O)C)O)C

InChI

InChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-24,29,31H,9-14,16H2,1-6H3/b8-7+

InChIKey

KAIVGEVOBNIWLR-BQYQJAHWSA-N

Compound name

17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

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]+	429.33632	210.5
[M+Na]+	451.31826	213.0
[M-H]-	427.32176	210.9
[M+NH4]+	446.36286	229.6
[M+K]+	467.29220	206.7
[M+H-H2O]+	411.32630	205.6
[M+HCOO]-	473.32724	212.5
[M+CH3COO]-	487.34289	230.1
[M+Na-2H]-	449.30371	204.3
[M]+	428.32849	204.0
[M]-	428.32959	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.33632

210.5

[M+Na]+

451.31826

213.0

[M-H]-

427.32176

210.9

[M+NH4]+

446.36286

229.6

[M+K]+

467.29220

206.7

[M+H-H2O]+

411.32630

205.6

[M+HCOO]-

473.32724

212.5

[M+CH3COO]-

487.34289

230.1

[M+Na-2H]-

449.30371

204.3

[M]+

428.32849

204.0

[M]-

428.32959

204.0

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

3,5-dihydroxyergosta-7,22-dien-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe