CID 6918128

(5z,7e)-(1s,3r)-26,26,26,27,27,27-hexafluoro-9,10-seco-5,7,10(19)-cholestatrien-23-yne-1,3,25-triol

Structural Information

Molecular Formula
C27H34F6O3
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](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C27H34F6O3/c1-16(6-4-13-25(36,26(28,29)30)27(31,32)33)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(34)15-23(35)17(19)2/h8-9,16,20-23,34-36H,2,5-7,10-12,14-15H2,1,3H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24-/m1/s1
InChIKey
ZUZJWPORBPTPED-UUSULHAXSA-N
Compound name
(1R,3S,5Z)-5-[(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-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

520.2412 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.24848 223.7
[M+Na]+ 543.23042 229.1
[M-H]- 519.23392 216.5
[M+NH4]+ 538.27502 231.5
[M+K]+ 559.20436 217.8
[M+H-H2O]+ 503.23846 210.3
[M+HCOO]- 565.23940 216.2
[M+CH3COO]- 579.25505 238.2
[M+Na-2H]- 541.21587 215.4
[M]+ 520.24065 202.1
[M]- 520.24175 202.1
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

patents stripe