PubChemLite - [(5r,6s,8r,8as,9s)-8,9-diacetoxy-5,8a-dimethyl-1-methylene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3ah-azuleno[6,5-b]furan-6-yl] acetate (C21H28O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2C([C@@H]([C@]3(C1[C@H](C[C@H]3OC(=O)C)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2

InChI

InChI=1S/C21H28O8/c1-9-7-14-17(10(2)20(25)29-14)19(28-13(5)24)21(6)16(27-12(4)23)8-15(18(9)21)26-11(3)22/h9,14-19H,2,7-8H2,1,3-6H3/t9-,14?,15+,16-,17?,18?,19+,21-/m1/s1

InChIKey

ZXJZGYQBAFUERW-JOEHRUENSA-N

Compound name

[(5R,6S,8R,8aS,9S)-8,9-diacetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate

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]+	409.18568	187.4
[M+Na]+	431.16762	192.4
[M-H]-	407.17112	194.3
[M+NH4]+	426.21222	203.7
[M+K]+	447.14156	194.9
[M+H-H2O]+	391.17566	185.9
[M+HCOO]-	453.17660	199.6
[M+CH3COO]-	467.19225	225.8
[M+Na-2H]-	429.15307	182.7
[M]+	408.17785	189.7
[M]-	408.17895	189.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.18568

187.4

[M+Na]+

431.16762

192.4

[M-H]-

407.17112

194.3

[M+NH4]+

426.21222

203.7

[M+K]+

447.14156

194.9

[M+H-H2O]+

391.17566

185.9

[M+HCOO]-

453.17660

199.6

[M+CH3COO]-

467.19225

225.8

[M+Na-2H]-

429.15307

182.7

[M]+

408.17785

189.7

[M]-

408.17895

189.7

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

[(5r,6s,8r,8as,9s)-8,9-diacetoxy-5,8a-dimethyl-1-methylene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3ah-azuleno[6,5-b]furan-6-yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe