PubChemLite - Chembl326117 (C26H39FO4)

Structural Information

Molecular Formula

SMILES

CCCCCCOCC12C[C@@H]3[C@@H]([C@@H](C[C@H]3C4([C@]1(C(=CC2C4)C(C)C)C(=O)O)C=O)F)C

InChI

InChI=1S/C26H39FO4/c1-5-6-7-8-9-31-15-25-13-19-17(4)22(27)11-21(19)24(14-28)12-18(25)10-20(16(2)3)26(24,25)23(29)30/h10,14,16-19,21-22H,5-9,11-13,15H2,1-4H3,(H,29,30)/t17-,18?,19+,21+,22+,24?,25?,26-/m0/s1

InChIKey

KNQOBWUXXIJEBX-UDFNWZTBSA-N

Compound name

(1R,4S,5S,6R,8R)-6-fluoro-9-formyl-2-(hexoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

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]+	435.29051	209.8
[M+Na]+	457.27245	215.2
[M-H]-	433.27595	210.9
[M+NH4]+	452.31705	233.2
[M+K]+	473.24639	208.9
[M+H-H2O]+	417.28049	206.6
[M+HCOO]-	479.28143	219.3
[M+CH3COO]-	493.29708	231.8
[M+Na-2H]-	455.25790	204.2
[M]+	434.28268	213.0
[M]-	434.28378	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.29051

209.8

[M+Na]+

457.27245

215.2

[M-H]-

433.27595

210.9

[M+NH4]+

452.31705

233.2

[M+K]+

473.24639

208.9

[M+H-H2O]+

417.28049

206.6

[M+HCOO]-

479.28143

219.3

[M+CH3COO]-

493.29708

231.8

[M+Na-2H]-

455.25790

204.2

[M]+

434.28268

213.0

[M]-

434.28378

213.0

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

Chembl326117

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe