CID 9986125

1,25-dihydroxy-20s-21-(3-hydroxy-3-methylbutyl)-23-yne-26,27-hexafluorovitamin d3

Structural Information

Molecular Formula
C32H44F6O4
SMILES
C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@@H](CCCC(C)(C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C32H44F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h11-12,21,24-27,39-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b22-11+,23-12-/t21-,24+,25+,26-,27-,29+/m0/s1
InChIKey
VSOWXEHVBCDXAY-HUFDJAIPSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(6S)-1,1,1-trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)undec-3-yn-6-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

0
Patents

606.3144 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.32168 245.0
[M+Na]+ 629.30362 247.9
[M-H]- 605.30712 236.1
[M+NH4]+ 624.34822 249.0
[M+K]+ 645.27756 237.3
[M+H-H2O]+ 589.31166 232.3
[M+HCOO]- 651.31260 233.6
[M+CH3COO]- 665.32825 251.4
[M+Na-2H]- 627.28907 236.5
[M]+ 606.31385 224.3
[M]- 606.31495 224.3
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.