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	182.9
[M+Na]+	387.17782	189.7
[M-H]-	363.18132	185.6
[M+NH4]+	382.22242	201.2
[M+K]+	403.15176	187.4
[M+H-H2O]+	347.18586	179.9
[M+HCOO]-	409.18680	192.1
[M+CH3COO]-	423.20245	214.4
[M+Na-2H]-	385.16327	181.8
[M]+	364.18805	183.3
[M]-	364.18915	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.19588

182.9

[M+Na]+

387.17782

189.7

[M-H]-

363.18132

185.6

[M+NH4]+

382.22242

201.2

[M+K]+

403.15176

187.4

[M+H-H2O]+

347.18586

179.9

[M+HCOO]-

409.18680

192.1

[M+CH3COO]-

423.20245

214.4

[M+Na-2H]-

385.16327

181.8

[M]+

364.18805

183.3

[M]-

364.18915

183.3

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