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

2834
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 199.7
[M+Na]+ 479.20382 208.2
[M-H]- 455.20732 202.0
[M+NH4]+ 474.24842 221.5
[M+K]+ 495.17776 203.9
[M+H-H2O]+ 439.21186 195.3
[M+HCOO]- 501.21280 198.7
[M+CH3COO]- 515.22845 207.4
[M+Na-2H]- 477.18927 199.4
[M]+ 456.21405 200.2
[M]- 456.21515 200.2
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.