Ns00046324 (C26H34F2O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CC(C5=CC(=O)CCC54C)F)F)O)C)OC(O2)(C)C

InChI

InChI=1S/C26H34F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h8,15-16,18-19,21,31H,6-7,9-12H2,1-5H3

InChIKey

LYCTYBOMOJMCRM-UHFFFAOYSA-N

Compound name

[2-(12,19-difluoro-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]+	497.234536	209.1
[M+Na]+	519.216478	217.5
[M-H]-	495.219984	211.8
[M+NH4]+	514.261083	229.9
[M+K]+	535.190418	214.6
[M+H-H2O]+	479.224520	204.8
[M+HCOO]-	541.225461	210.0
[M+CH3COO]-	555.241111	240.0
[M+Na-2H]-	517.201926	208.5
[M]+	496.22671142	209.4
[M]-	496.22780858	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.234536

209.1

[M+Na]+

519.216478

217.5

[M-H]-

495.219984

211.8

[M+NH4]+

514.261083

229.9

[M+K]+

535.190418

214.6

[M+H-H2O]+

479.224520

204.8

[M+HCOO]-

541.225461

210.0

[M+CH3COO]-

555.241111

240.0

[M+Na-2H]-

517.201926

208.5

[M]+

496.22671142

209.4

[M]-

496.22780858

209.4

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

Ns00046324

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe