PubChemLite - (-)-12-fluorocalanolide b (C22H25FO4)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@H]([C@@H](O4)C)C)F

InChI

InChI=1S/C22H25FO4/c1-6-7-13-10-15(24)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(23)11(2)12(3)25-19/h8-12,18H,6-7H2,1-5H3/t11-,12-,18-/m0/s1

InChIKey

QOFZWMRYJKRWMH-PZROIBLQSA-N

Compound name

(16S,17S,18S)-18-fluoro-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-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]+	373.18096	190.4
[M+Na]+	395.16290	201.9
[M-H]-	371.16640	198.0
[M+NH4]+	390.20750	204.9
[M+K]+	411.13684	200.4
[M+H-H2O]+	355.17094	181.2
[M+HCOO]-	417.17188	201.9
[M+CH3COO]-	431.18753	201.4
[M+Na-2H]-	393.14835	194.3
[M]+	372.17313	195.7
[M]-	372.17423	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.18096

190.4

[M+Na]+

395.16290

201.9

[M-H]-

371.16640

198.0

[M+NH4]+

390.20750

204.9

[M+K]+

411.13684

200.4

[M+H-H2O]+

355.17094

181.2

[M+HCOO]-

417.17188

201.9

[M+CH3COO]-

431.18753

201.4

[M+Na-2H]-

393.14835

194.3

[M]+

372.17313

195.7

[M]-

372.17423

195.7

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

(-)-12-fluorocalanolide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe