CID 139594828

924726-92-1

Structural Information

Molecular Formula
C29H31FO6
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)COC(=O)C6=CC=CC=C6)O)C)C)F
InChI
InChI=1S/C29H31FO6/c1-16-11-19-20-13-22(30)21-12-18(31)9-10-26(21,2)29(20)24(36-29)14-27(19,3)28(16,34)23(32)15-35-25(33)17-7-5-4-6-8-17/h4-10,12,16,19-20,22,24,34H,11,13-15H2,1-3H3/t16-,19+,20+,22+,24+,26+,27+,28+,29-/m1/s1
InChIKey
DWBRTGARLATHNU-HQZOJQGXSA-N
Compound name
[2-[(1S,2S,8S,10S,11S,13R,14R,15S,17S)-8-fluoro-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.21048 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.21776 212.9
[M+Na]+ 517.19970 221.2
[M-H]- 493.20320 220.3
[M+NH4]+ 512.24430 225.6
[M+K]+ 533.17364 219.0
[M+H-H2O]+ 477.20774 205.8
[M+HCOO]- 539.20868 216.8
[M+CH3COO]- 553.22433 219.8
[M+Na-2H]- 515.18515 213.1
[M]+ 494.20993 216.8
[M]- 494.21103 216.8
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.