CID 9547648

(7e)-(1r,3r)-26,26,26,27,27,27-hexafluoro-19-nor-9,10-seco-5,7,16-cholestatrien-23-yne-1,3,25-triol

Structural Information

Molecular Formula
C26H32F6O3
SMILES
C[C@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C
InChI
InChI=1S/C26H32F6O3/c1-16(5-3-12-24(35,25(27,28)29)26(30,31)32)21-9-10-22-18(6-4-11-23(21,22)2)8-7-17-13-19(33)15-20(34)14-17/h7-9,16,19-20,22,33-35H,4-6,10-11,13-15H2,1-2H3/b18-8+/t16-,19-,20-,22+,23-/m1/s1
InChIKey
NMTKDFODVOFVPG-WGNVYDHVSA-N
Compound name
(1R,3R)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.22556 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.23284 220.7
[M+Na]+ 529.21478 226.4
[M-H]- 505.21828 213.7
[M+NH4]+ 524.25938 228.9
[M+K]+ 545.18872 215.5
[M+H-H2O]+ 489.22282 206.7
[M+HCOO]- 551.22376 214.6
[M+CH3COO]- 565.23941 234.7
[M+Na-2H]- 527.20023 213.9
[M]+ 506.22501 200.3
[M]- 506.22611 200.3
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

No patent data available for this compound.