PubChemLite - 3870-07-3 (C26H33FO7)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3CCC5=CC(=O)C=C[C@@]54C)F)O)C)OC(O2)(C)C

InChI

InChI=1S/C26H33FO7/c1-14(28)32-13-20(31)26-21(33-22(2,3)34-26)11-18-17-7-6-15-10-16(29)8-9-23(15,4)25(17,27)19(30)12-24(18,26)5/h8-10,17-19,21,30H,6-7,11-13H2,1-5H3/t17-,18-,19-,21+,23-,24-,25-,26+/m0/s1

InChIKey

VOBDXTSTTMAKHK-VHDCPBDGSA-N

Compound name

[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-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]+	477.22832	205.7
[M+Na]+	499.21026	214.2
[M-H]-	475.21376	210.0
[M+NH4]+	494.25486	227.2
[M+K]+	515.18420	211.6
[M+H-H2O]+	459.21830	201.5
[M+HCOO]-	521.21924	209.2
[M+CH3COO]-	535.23489	235.8
[M+Na-2H]-	497.19571	206.9
[M]+	476.22049	208.1
[M]-	476.22159	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.22832

205.7

[M+Na]+

499.21026

214.2

[M-H]-

475.21376

210.0

[M+NH4]+

494.25486

227.2

[M+K]+

515.18420

211.6

[M+H-H2O]+

459.21830

201.5

[M+HCOO]-

521.21924

209.2

[M+CH3COO]-

535.23489

235.8

[M+Na-2H]-

497.19571

206.9

[M]+

476.22049

208.1

[M]-

476.22159

208.1

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

3870-07-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe