PubChemLite - Tetrahydroxy-trimethyl-vinyl-[?]one (C20H28O6)

Structural Information

Molecular Formula

SMILES

C[C@@]1(C[C@H]([C@]2(C(=C1)C(=O)[C@]3([C@@]4(C2(CCCC4(C)C)CO3)O)O)O)O)C=C

InChI

InChI=1S/C20H28O6/c1-5-16(4)9-12-14(22)19(24)20(25)15(2,3)7-6-8-17(20,11-26-19)18(12,23)13(21)10-16/h5,9,13,21,23-25H,1,6-8,10-11H2,2-4H3/t13-,16-,17?,18+,19+,20-/m1/s1

InChIKey

FVYIOIBMUVNZMQ-MVXPOASXSA-N

Compound name

(2S,3R,5R,9R,10R)-5-ethenyl-2,3,9,10-tetrahydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-6-en-8-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]+	365.19588	179.2
[M+Na]+	387.17782	188.8
[M-H]-	363.18132	180.9
[M+NH4]+	382.22242	204.0
[M+K]+	403.15176	184.6
[M+H-H2O]+	347.18586	176.3
[M+HCOO]-	409.18680	184.6
[M+CH3COO]-	423.20245	208.9
[M+Na-2H]-	385.16327	186.0
[M]+	364.18805	178.2
[M]-	364.18915	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.19588

179.2

[M+Na]+

387.17782

188.8

[M-H]-

363.18132

180.9

[M+NH4]+

382.22242

204.0

[M+K]+

403.15176

184.6

[M+H-H2O]+

347.18586

176.3

[M+HCOO]-

409.18680

184.6

[M+CH3COO]-

423.20245

208.9

[M+Na-2H]-

385.16327

186.0

[M]+

364.18805

178.2

[M]-

364.18915

178.2

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

Tetrahydroxy-trimethyl-vinyl-[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe