PubChemLite - Chembl517703 (C26H36O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=C2C(=C1)[C@H]([C@@H]3[C@]4(CCCC([C@@H]4CC[C@@]3(O2)C)(C)C)C)OC)OC(=O)C

InChI

InChI=1S/C26H36O6/c1-15(27)30-19-13-17-18(14-20(19)31-16(2)28)32-26(6)12-9-21-24(3,4)10-8-11-25(21,5)23(26)22(17)29-7/h13-14,21-23H,8-12H2,1-7H3/t21-,22+,23+,25-,26-/m0/s1

InChIKey

CCKHCTFPKJBONS-GDKKAJJHSA-N

Compound name

[(4aS,6aS,12S,12aS,12bS)-9-acetyloxy-12-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-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]+	445.25848	204.1
[M+Na]+	467.24042	210.0
[M-H]-	443.24392	209.1
[M+NH4]+	462.28502	220.9
[M+K]+	483.21436	209.3
[M+H-H2O]+	427.24846	196.3
[M+HCOO]-	489.24940	211.1
[M+CH3COO]-	503.26505	235.3
[M+Na-2H]-	465.22587	205.6
[M]+	444.25065	207.3
[M]-	444.25175	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.25848

204.1

[M+Na]+

467.24042

210.0

[M-H]-

443.24392

209.1

[M+NH4]+

462.28502

220.9

[M+K]+

483.21436

209.3

[M+H-H2O]+

427.24846

196.3

[M+HCOO]-

489.24940

211.1

[M+CH3COO]-

503.26505

235.3

[M+Na-2H]-

465.22587

205.6

[M]+

444.25065

207.3

[M]-

444.25175

207.3

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

Chembl517703

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe