PubChemLite - 5,6:8,9-diepoxyergost-22-ene-3,7-diol (C28H44O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC34C2(O3)C(C5C6(C4(CCC(C6)O)C)O5)O)C

InChI

InChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-24(20,5)13-14-27-25(6)12-11-19(29)15-26(25)23(31-26)22(30)28(21,27)32-27/h7-8,16-23,29-30H,9-15H2,1-6H3/b8-7+

InChIKey

KAQBBVJKPGNKRN-BQYQJAHWSA-N

Compound name

15-[(E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8,19-dioxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-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]+	445.33125	199.6
[M+Na]+	467.31319	202.9
[M-H]-	443.31669	204.8
[M+NH4]+	462.35779	207.9
[M+K]+	483.28713	206.5
[M+H-H2O]+	427.32123	197.9
[M+HCOO]-	489.32217	194.5
[M+CH3COO]-	503.33782	203.9
[M+Na-2H]-	465.29864	197.7
[M]+	444.32342	203.5
[M]-	444.32452	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.33125

199.6

[M+Na]+

467.31319

202.9

[M-H]-

443.31669

204.8

[M+NH4]+

462.35779

207.9

[M+K]+

483.28713

206.5

[M+H-H2O]+

427.32123

197.9

[M+HCOO]-

489.32217

194.5

[M+CH3COO]-

503.33782

203.9

[M+Na-2H]-

465.29864

197.7

[M]+

444.32342

203.5

[M]-

444.32452

203.5

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

5,6:8,9-diepoxyergost-22-ene-3,7-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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