CID 72941711

161740-69-8

Structural Information

Molecular Formula
C24H31FO7
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(O)O)CCC5=CC(=O)C=C[C@@]53C)F)O
InChI
InChI=1S/C24H31FO7/c1-20(2)31-17-10-15-14-6-5-12-9-13(26)7-8-21(12,3)23(14,25)16(27)11-22(15,4)24(17,32-20)18(28)19(29)30/h7-9,14-17,19,27,29-30H,5-6,10-11H2,1-4H3/t14-,15-,16-,17+,21-,22-,23-,24-/m0/s1
InChIKey
ASTBRKVQRYGLJO-DGGKRYAMSA-N
Compound name
(1S,2S,4R,8S,9S,11S,12R,13S)-8-(2,2-dihydroxyacetyl)-12-fluoro-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
1
Annotation Hits

0
References

0
Patents

450.20538 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.212656 201.1
[M+Na]+ 473.194598 209.5
[M-H]- 449.198104 203.3
[M+NH4]+ 468.239203 222.5
[M+K]+ 489.168538 206.4
[M+H-H2O]+ 433.202640 197.9
[M+HCOO]- 495.203581 202.1
[M+CH3COO]- 509.219231 208.7
[M+Na-2H]- 471.180046 202.6
[M]+ 450.20483142 200.7
[M]- 450.20592858 200.7
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

No patent data available for this compound.