PubChemLite - Tashironin (C22H26O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@]2(C13CC(=O)C4(C2(CO[C@@]4([C@@H]3O)OC(=O)C5=CC=CC=C5)C)C)O

InChI

InChI=1S/C22H26O6/c1-13-9-10-21(26)18(2)12-27-22(28-16(24)14-7-5-4-6-8-14)17(25)20(13,21)11-15(23)19(18,22)3/h4-8,13,17,25-26H,9-12H2,1-3H3/t13-,17-,18?,19?,20?,21+,22+/m1/s1

InChIKey

BRRTVYWNYBLCAX-JHMPXYSCSA-N

Compound name

[(2R,5S,9R,13R)-5,13-dihydroxy-2,6,10-trimethyl-11-oxo-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-9-yl] benzoate

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]+	387.18022	181.9
[M+Na]+	409.16216	189.4
[M-H]-	385.16566	185.1
[M+NH4]+	404.20676	208.3
[M+K]+	425.13610	185.3
[M+H-H2O]+	369.17020	175.7
[M+HCOO]-	431.17114	187.5
[M+CH3COO]-	445.18679	191.0
[M+Na-2H]-	407.14761	188.3
[M]+	386.17239	186.5
[M]-	386.17349	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.18022

181.9

[M+Na]+

409.16216

189.4

[M-H]-

385.16566

185.1

[M+NH4]+

404.20676

208.3

[M+K]+

425.13610

185.3

[M+H-H2O]+

369.17020

175.7

[M+HCOO]-

431.17114

187.5

[M+CH3COO]-

445.18679

191.0

[M+Na-2H]-

407.14761

188.3

[M]+

386.17239

186.5

[M]-

386.17349

186.5

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

Tashironin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe