CID 3055174

Rofleponide

Structural Information

Molecular Formula
C25H34F2O6
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)C(=O)CO)C)O)F)C)F
InChI
InChI=1S/C25H34F2O6/c1-4-5-21-32-20-10-14-15-9-17(26)16-8-13(29)6-7-22(16,2)24(15,27)18(30)11-23(14,3)25(20,33-21)19(31)12-28/h8,14-15,17-18,20-21,28,30H,4-7,9-12H2,1-3H3/t14-,15-,17-,18-,20+,21+,22-,23-,24-,25+/m0/s1
InChIKey
IXTCZMJQGGONPY-XJAYAHQCSA-N
Compound name
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-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
1
Annotation Hits

0
References

8572
Patents

468.23233 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.23961 209.8
[M+Na]+ 491.22155 213.4
[M+NH4]+ 486.26615 219.5
[M+K]+ 507.19549 206.1
[M-H]- 467.22505 208.4
[M+Na-2H]- 489.20700 206.8
[M]+ 468.23178 209.9
[M]- 468.23288 209.9
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