PubChemLite - Ns00117554 (C24H34F2O5S)

Structural Information

Molecular Formula

SMILES

CCCC1OC2CC3C4CC(C5=CC(=O)CCC5(C4(C(CC3(C2(O1)S(=O)C)C)O)F)C)F

InChI

InChI=1S/C24H34F2O5S/c1-5-6-20-30-19-11-14-15-10-17(25)16-9-13(27)7-8-21(16,2)23(15,26)18(28)12-22(14,3)24(19,31-20)32(4)29/h9,14-15,17-20,28H,5-8,10-12H2,1-4H3

InChIKey

NRNSNRMSVJBVDG-UHFFFAOYSA-N

Compound name

12,19-difluoro-11-hydroxy-9,13-dimethyl-8-methylsulfinyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

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]+	473.21678	202.1
[M+Na]+	495.19872	210.1
[M-H]-	471.20222	204.2
[M+NH4]+	490.24332	223.0
[M+K]+	511.17266	206.6
[M+H-H2O]+	455.20676	198.4
[M+HCOO]-	517.20770	200.2
[M+CH3COO]-	531.22335	209.5
[M+Na-2H]-	493.18417	201.6
[M]+	472.20895	202.9
[M]-	472.21005	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.21678

202.1

[M+Na]+

495.19872

210.1

[M-H]-

471.20222

204.2

[M+NH4]+

490.24332

223.0

[M+K]+

511.17266

206.6

[M+H-H2O]+

455.20676

198.4

[M+HCOO]-

517.20770

200.2

[M+CH3COO]-

531.22335

209.5

[M+Na-2H]-

493.18417

201.6

[M]+

472.20895

202.9

[M]-

472.21005

202.9

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

Ns00117554

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe