CID 20839593

1-hydroxyvitamin d3 diacetate

Structural Information

Molecular Formula
C31H48O4
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C31H48O4/c1-20(2)10-8-11-21(3)28-15-16-29-25(12-9-17-31(28,29)7)13-14-26-18-27(34-23(5)32)19-30(22(26)4)35-24(6)33/h13-14,20-21,27-30H,4,8-12,15-19H2,1-3,5-7H3/b25-13+,26-14-/t21-,27-,28-,29+,30+,31-/m1/s1
InChIKey
JRQYVHHHASBIEU-NQTFQPGQSA-N
Compound name
[(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.35526 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.36254 224.7
[M+Na]+ 507.34448 223.9
[M-H]- 483.34798 228.6
[M+NH4]+ 502.38908 236.8
[M+K]+ 523.31842 218.8
[M+H-H2O]+ 467.35252 218.7
[M+HCOO]- 529.35346 231.1
[M+CH3COO]- 543.36911 243.4
[M+Na-2H]- 505.32993 211.8
[M]+ 484.35471 220.8
[M]- 484.35581 220.8
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.