PubChemLite - Hymenolane (C21H30O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1[C@H]([C@H]([C@@H]3OC(=O)C)OC(=O)C)OC(=O)C)C)[C@@H](C(=O)O2)C

InChI

InChI=1S/C21H30O8/c1-9-7-15-14(10(2)20(25)29-15)8-21(6)16(9)17(26-11(3)22)18(27-12(4)23)19(21)28-13(5)24/h9-10,14-19H,7-8H2,1-6H3/t9-,10+,14-,15-,16-,17-,18-,19+,21+/m1/s1

InChIKey

XUCKYCQJMPCOTH-TZCKWNCHSA-N

Compound name

[(1S,3aR,5R,5aS,6R,7R,8R,8aS,9aR)-7,8-diacetyloxy-1,5,8a-trimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[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]+	411.20134	188.6
[M+Na]+	433.18328	193.3
[M-H]-	409.18678	195.4
[M+NH4]+	428.22788	204.9
[M+K]+	449.15722	196.4
[M+H-H2O]+	393.19132	187.0
[M+HCOO]-	455.19226	200.6
[M+CH3COO]-	469.20791	226.4
[M+Na-2H]-	431.16873	183.8
[M]+	410.19351	191.6
[M]-	410.19461	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.20134

188.6

[M+Na]+

433.18328

193.3

[M-H]-

409.18678

195.4

[M+NH4]+

428.22788

204.9

[M+K]+

449.15722

196.4

[M+H-H2O]+

393.19132

187.0

[M+HCOO]-

455.19226

200.6

[M+CH3COO]-

469.20791

226.4

[M+Na-2H]-

431.16873

183.8

[M]+

410.19351

191.6

[M]-

410.19461

191.6

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

Hymenolane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe