PubChemLite - 3b,8a-dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide (C20H28O6)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C(=O)OC1C2=C(C(=O)OC2(CC3C1(C(C(CC3)O)C)C)O)C

InChI

InChI=1S/C20H28O6/c1-6-10(2)17(22)25-16-15-11(3)18(23)26-20(15,24)9-13-7-8-14(21)12(4)19(13,16)5/h6,12-14,16,21,24H,7-9H2,1-5H3/b10-6+

InChIKey

YOQIGAVHLYFIAF-UXBLZVDNSA-N

Compound name

(6,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate

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	184.3
[M+Na]+	387.17782	191.3
[M+NH4]+	382.22242	192.2
[M+K]+	403.15176	186.5
[M-H]-	363.18132	184.0
[M+Na-2H]-	385.16327	183.6
[M]+	364.18805	185.1
[M]-	364.18915	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.19588

184.3

[M+Na]+

387.17782

191.3

[M+NH4]+

382.22242

192.2

[M+K]+

403.15176

186.5

[M-H]-

363.18132

184.0

[M+Na-2H]-

385.16327

183.6

[M]+

364.18805

185.1

[M]-

364.18915

185.1

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

3b,8a-dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe