CID 20055353

Flumoxonide

Structural Information

Molecular Formula
C26H34F2O7
SMILES
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)C(OC)OC)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O
InChI
InChI=1S/C26H34F2O7/c1-22(2)34-19-11-14-15-10-17(27)16-9-13(29)7-8-23(16,3)25(15,28)18(30)12-24(14,4)26(19,35-22)20(31)21(32-5)33-6/h7-9,14-15,17-19,21,30H,10-12H2,1-6H3/t14-,15-,17-,18-,19+,23-,24-,25-,26-/m0/s1
InChIKey
IUIYEHXOIMMQJY-NGXOUOCZSA-N
Compound name
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2,2-dimethoxyacetyl)-12,19-difluoro-11-hydroxy-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

compound 2d structure
3
Annotation Hits

0
References

1018
Patents

496.22726 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.234536 209.0
[M+Na]+ 519.216478 218.0
[M-H]- 495.219984 212.3
[M+NH4]+ 514.261083 229.9
[M+K]+ 535.190418 215.7
[M+H-H2O]+ 479.224520 204.4
[M+HCOO]- 541.225461 211.2
[M+CH3COO]- 555.241111 240.7
[M+Na-2H]- 517.201926 209.3
[M]+ 496.22671142 211.5
[M]- 496.22780858 211.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe