CID 9547331

(5z,7e)-(3s)-26,26,26,27,27,27-hexafluoro-9,10-seco-5,7,10(19)-cholestatrien-23-yne-3,25-diol

Structural Information

Molecular Formula
C27H34F6O2
SMILES
C[C@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI
InChI=1S/C27H34F6O2/c1-17-8-11-21(34)16-20(17)10-9-19-7-5-14-24(3)22(12-13-23(19)24)18(2)6-4-15-25(35,26(28,29)30)27(31,32)33/h9-10,18,21-23,34-35H,1,5-8,11-14,16H2,2-3H3/b19-9+,20-10-/t18-,21+,22-,23+,24-/m1/s1
InChIKey
QNJVCBINDXWMAB-CSWVGKENSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.2463 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.25358 221.3
[M+Na]+ 527.23552 226.7
[M-H]- 503.23902 215.1
[M+NH4]+ 522.28012 230.1
[M+K]+ 543.20946 214.8
[M+H-H2O]+ 487.24356 207.1
[M+HCOO]- 549.24450 215.0
[M+CH3COO]- 563.26015 237.1
[M+Na-2H]- 525.22097 213.3
[M]+ 504.24575 199.6
[M]- 504.24685 199.6
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.