PubChemLite - 3869-32-7 (C24H31FO7)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@H](C5=CC(=O)C=C[C@@]53C)O)F)O

InChI

InChI=1S/C24H31FO7/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(27)5-6-21(15,3)23(14,25)17(29)10-22(13,4)24(19,32-20)18(30)11-26/h5-7,13-14,16-17,19,26,28-29H,8-11H2,1-4H3/t13-,14-,16+,17-,19+,21-,22-,23-,24+/m0/s1

InChIKey

WMJSKWRCHLTCCW-PXGYRYRDSA-N

Compound name

(1S,2S,4R,8S,9S,11S,12R,13S,19R)-12-fluoro-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-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]+	451.21266	198.4
[M+Na]+	473.19460	203.2
[M+NH4]+	468.23920	209.9
[M+K]+	489.16854	195.3
[M-H]-	449.19810	198.0
[M+Na-2H]-	471.18005	198.5
[M]+	450.20483	199.3
[M]-	450.20593	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.21266

198.4

[M+Na]+

473.19460

203.2

[M+NH4]+

468.23920

209.9

[M+K]+

489.16854

195.3

[M-H]-

449.19810

198.0

[M+Na-2H]-

471.18005

198.5

[M]+

450.20483

199.3

[M]-

450.20593

199.3

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

3869-32-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe