(3beta,5alpha,6alpha,7beta,22e,24r)-5,6-epoxyergosta-8(14),22-diene-3,7-diol (C28H44O3)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CCC2=C3C(CCC12C)C4(CCC(CC45C(C3O)O5)O)C

InChI

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

InChIKey

MEIJIKXWOMTKCH-BQYQJAHWSA-N

Compound name

15-[(E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-5,10-diol

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]+	429.336316	204.3
[M+Na]+	451.318258	208.6
[M-H]-	427.321764	207.5
[M+NH4]+	446.362863	217.9
[M+K]+	467.292198	204.8
[M+H-H2O]+	411.326300	200.2
[M+HCOO]-	473.327241	204.1
[M+CH3COO]-	487.342891	232.1
[M+Na-2H]-	449.303706	200.3
[M]+	428.32849142	203.6
[M]-	428.32958858	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.336316

204.3

[M+Na]+

451.318258

208.6

[M-H]-

427.321764

207.5

[M+NH4]+

446.362863

217.9

[M+K]+

467.292198

204.8

[M+H-H2O]+

411.326300

200.2

[M+HCOO]-

473.327241

204.1

[M+CH3COO]-

487.342891

232.1

[M+Na-2H]-

449.303706

200.3

[M]+

428.32849142

203.6

[M]-

428.32958858

203.6

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

(3beta,5alpha,6alpha,7beta,22e,24r)-5,6-epoxyergosta-8(14),22-diene-3,7-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe