PubChemLite - (24r)-5b,8b-epidioxyergosta-6,22e-dien-3b-ol 3-glucoside (C34H54O8)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C24C=CC5(C3(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)OO4)C

InChI

InChI=1S/C34H54O8/c1-19(2)20(3)7-8-21(4)23-9-10-25-31(23,5)13-12-26-32(6)14-11-22(17-33(32)15-16-34(25,26)42-41-33)39-30-29(38)28(37)27(36)24(18-35)40-30/h7-8,15-16,19-30,35-38H,9-14,17-18H2,1-6H3/b8-7+

InChIKey

CKJZKFPVVUQBMB-BQYQJAHWSA-N

Compound name

2-[[5-[(E)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	591.38918	235.5
[M+Na]+	613.37112	232.6
[M-H]-	589.37462	233.3
[M+NH4]+	608.41572	245.8
[M+K]+	629.34506	232.6
[M+H-H2O]+	573.37916	227.2
[M+HCOO]-	635.38010	220.3
[M+CH3COO]-	649.39575	235.2
[M+Na-2H]-	611.35657	232.2
[M]+	590.38135	233.8
[M]-	590.38245	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.38918

235.5

[M+Na]+

613.37112

232.6

[M-H]-

589.37462

233.3

[M+NH4]+

608.41572

245.8

[M+K]+

629.34506

232.6

[M+H-H2O]+

573.37916

227.2

[M+HCOO]-

635.38010

220.3

[M+CH3COO]-

649.39575

235.2

[M+Na-2H]-

611.35657

232.2

[M]+

590.38135

233.8

[M]-

590.38245

233.8

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

(24r)-5b,8b-epidioxyergosta-6,22e-dien-3b-ol 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe