PubChemLite - (3beta,5alpha,9alpha,22e,24r)-5,9-epidioxy-3-hydroxyergosta-7,22-dien-6-one (C28H42O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC34C2=CC(=O)C5(C3(CCC(C5)O)C)OO4)C

InChI

InChI=1S/C28H42O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,29H,9-14,16H2,1-6H3/b8-7+

InChIKey

VXKGRYVCJKAYFC-BQYQJAHWSA-N

Compound name

8-[(E)-5,6-dimethylhept-3-en-2-yl]-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-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]+	443.31560	208.7
[M+Na]+	465.29754	211.7
[M-H]-	441.30104	213.6
[M+NH4]+	460.34214	228.7
[M+K]+	481.27148	208.3
[M+H-H2O]+	425.30558	203.8
[M+HCOO]-	487.30652	210.7
[M+CH3COO]-	501.32217	232.6
[M+Na-2H]-	463.28299	204.4
[M]+	442.30777	206.0
[M]-	442.30887	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.31560

208.7

[M+Na]+

465.29754

211.7

[M-H]-

441.30104

213.6

[M+NH4]+

460.34214

228.7

[M+K]+

481.27148

208.3

[M+H-H2O]+

425.30558

203.8

[M+HCOO]-

487.30652

210.7

[M+CH3COO]-

501.32217

232.6

[M+Na-2H]-

463.28299

204.4

[M]+

442.30777

206.0

[M]-

442.30887

206.0

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

(3beta,5alpha,9alpha,22e,24r)-5,9-epidioxy-3-hydroxyergosta-7,22-dien-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe