CID 9846880

Rpr-106541

Structural Information

Molecular Formula
C24H34F2O4S
SMILES
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@@H](C5=CC(=O)CC[C@@]5([C@]4([C@H](C[C@@]3([C@@]2(O1)SC)C)O)F)C)F
InChI
InChI=1S/C24H34F2O4S/c1-5-6-20-29-19-11-14-15-10-17(25)16-9-13(27)7-8-21(16,2)23(15,26)18(28)12-22(14,3)24(19,30-20)31-4/h9,14-15,17-20,28H,5-8,10-12H2,1-4H3/t14-,15-,17-,18-,19+,20+,21-,22-,23-,24-/m0/s1
InChIKey
QGBIFMJAQARMNQ-QISPFCDLSA-N
Compound name
(1S,2S,4R,6R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-methylsulfanyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

2548
Patents

456.2146 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.22188 205.6
[M+Na]+ 479.20382 210.5
[M+NH4]+ 474.24842 217.4
[M+K]+ 495.17776 199.8
[M-H]- 455.20732 205.8
[M+Na-2H]- 477.18927 204.9
[M]+ 456.21405 207.1
[M]- 456.21515 207.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe