PubChemLite - Dtxsid50947956 (C26H36O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)C12C(CC3C1(CC(C4C3CCC5=CC(=O)CCC45C)O)C)OC(O2)(C)C

InChI

InChI=1S/C26H36O7/c1-14(27)31-13-20(30)26-21(32-23(2,3)33-26)11-18-17-7-6-15-10-16(28)8-9-24(15,4)22(17)19(29)12-25(18,26)5/h10,17-19,21-22,29H,6-9,11-13H2,1-5H3

InChIKey

JJCMNPASNQSMEE-UHFFFAOYSA-N

Compound name

[2-(11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl)-2-oxoethyl] 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]+	461.25338	205.5
[M+Na]+	483.23532	211.5
[M-H]-	459.23882	210.3
[M+NH4]+	478.27992	225.7
[M+K]+	499.20926	209.3
[M+H-H2O]+	443.24336	202.2
[M+HCOO]-	505.24430	208.4
[M+CH3COO]-	519.25995	234.0
[M+Na-2H]-	481.22077	204.8
[M]+	460.24555	206.6
[M]-	460.24665	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.25338

205.5

[M+Na]+

483.23532

211.5

[M-H]-

459.23882

210.3

[M+NH4]+

478.27992

225.7

[M+K]+

499.20926

209.3

[M+H-H2O]+

443.24336

202.2

[M+HCOO]-

505.24430

208.4

[M+CH3COO]-

519.25995

234.0

[M+Na-2H]-

481.22077

204.8

[M]+

460.24555

206.6

[M]-

460.24665

206.6

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

Dtxsid50947956

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe