PubChemLite - (3beta,8x,9x,15x,24x)-8,9-epoxyergosta-5,22-diene-3,15-diol (C28H44O3)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CC(C2C1(CCC34C2(O3)CC=C5C4(CCC(C5)O)C)C)O

InChI

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

InChIKey

HXIUWYSJPGHECU-BQYQJAHWSA-N

Compound name

14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadec-7-ene-5,12-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]+	429.33632	203.5
[M+Na]+	451.31826	207.9
[M-H]-	427.32176	207.7
[M+NH4]+	446.36286	218.2
[M+K]+	467.29220	205.2
[M+H-H2O]+	411.32630	199.5
[M+HCOO]-	473.32724	203.9
[M+CH3COO]-	487.34289	230.5
[M+Na-2H]-	449.30371	200.5
[M]+	428.32849	202.5
[M]-	428.32959	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.33632

203.5

[M+Na]+

451.31826

207.9

[M-H]-

427.32176

207.7

[M+NH4]+

446.36286

218.2

[M+K]+

467.29220

205.2

[M+H-H2O]+

411.32630

199.5

[M+HCOO]-

473.32724

203.9

[M+CH3COO]-

487.34289

230.5

[M+Na-2H]-

449.30371

200.5

[M]+

428.32849

202.5

[M]-

428.32959

202.5

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

(3beta,8x,9x,15x,24x)-8,9-epoxyergosta-5,22-diene-3,15-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe