Ns00100949 (C26H35FO6)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)C12C(CC3C1(CCC4C3CC(C5=CC(=O)CCC45C)F)C)OC(O2)(C)C

InChI

InChI=1S/C26H35FO6/c1-14(28)31-13-21(30)26-22(32-23(2,3)33-26)12-18-16-11-20(27)19-10-15(29)6-8-24(19,4)17(16)7-9-25(18,26)5/h10,16-18,20,22H,6-9,11-13H2,1-5H3

InChIKey

WGYLYGDCAAABJO-UHFFFAOYSA-N

Compound name

[2-(19-fluoro-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]+	463.249036	206.4
[M+Na]+	485.230978	213.2
[M-H]-	461.234484	211.2
[M+NH4]+	480.275583	227.2
[M+K]+	501.204918	210.3
[M+H-H2O]+	445.239020	201.5
[M+HCOO]-	507.239961	209.7
[M+CH3COO]-	521.255611	236.2
[M+Na-2H]-	483.216426	204.7
[M]+	462.24121142	206.4
[M]-	462.24230858	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.249036

206.4

[M+Na]+

485.230978

213.2

[M-H]-

461.234484

211.2

[M+NH4]+

480.275583

227.2

[M+K]+

501.204918

210.3

[M+H-H2O]+

445.239020

201.5

[M+HCOO]-

507.239961

209.7

[M+CH3COO]-

521.255611

236.2

[M+Na-2H]-

483.216426

204.7

[M]+

462.24121142

206.4

[M]-

462.24230858

206.4

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

Ns00100949

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe