PubChemLite - (3s)-1,2,3,6,7,7a,10,14,14abeta,14b-decahydro-6alpha-hydroxy-3alpha,13-dimethoxy-5,5,7abeta,9,14balpha-pentamethyl-12h-3beta,5abeta-epoxy-5h-furo[3,4-i]oxepino[4,3-a]xanthen-12-one (C26H34O8)

Structural Information

Molecular Formula

SMILES

CC1=C2COC(=O)C2=C(C3=C1OC4(CC(C56C(OC(O5)(CCC6(C4C3)C)OC)(C)C)O)C)OC

InChI

InChI=1S/C26H34O8/c1-13-15-12-31-21(28)18(15)20(29-6)14-10-16-23(4)8-9-25(30-7)33-22(2,3)26(23,34-25)17(27)11-24(16,5)32-19(13)14/h16-17,27H,8-12H2,1-7H3

InChIKey

ZVFMDVFPBVFGPG-UHFFFAOYSA-N

Compound name

2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-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]+	475.23265	199.2
[M+Na]+	497.21459	209.4
[M-H]-	473.21809	206.6
[M+NH4]+	492.25919	219.5
[M+K]+	513.18853	209.6
[M+H-H2O]+	457.22263	194.0
[M+HCOO]-	519.22357	201.4
[M+CH3COO]-	533.23922	208.5
[M+Na-2H]-	495.20004	204.2
[M]+	474.22482	207.5
[M]-	474.22592	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.23265

199.2

[M+Na]+

497.21459

209.4

[M-H]-

473.21809

206.6

[M+NH4]+

492.25919

219.5

[M+K]+

513.18853

209.6

[M+H-H2O]+

457.22263

194.0

[M+HCOO]-

519.22357

201.4

[M+CH3COO]-

533.23922

208.5

[M+Na-2H]-

495.20004

204.2

[M]+

474.22482

207.5

[M]-

474.22592

207.5

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

(3s)-1,2,3,6,7,7a,10,14,14abeta,14b-decahydro-6alpha-hydroxy-3alpha,13-dimethoxy-5,5,7abeta,9,14balpha-pentamethyl-12h-3beta,5abeta-epoxy-5h-furo[3,4-i]oxepino[4,3-a]xanthen-12-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe