CID 24779642

1-hydroxyprevitamin d3 diacetate

Structural Information

Molecular Formula
C31H48O4
SMILES
CC1=C(C[C@H](C[C@@H]1OC(=O)C)OC(=O)C)/C=C\C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)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/h12-14,20-21,27-30H,8-11,15-19H2,1-7H3/b14-13-/t21-,27-,28-,29+,30+,31-/m1/s1
InChIKey
YLYNCPGDKZTDMI-OSGXNWEKSA-N
Compound name
[(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.35526 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.36254 225.8
[M+Na]+ 507.34448 226.1
[M-H]- 483.34798 230.4
[M+NH4]+ 502.38908 238.0
[M+K]+ 523.31842 222.0
[M+H-H2O]+ 467.35252 219.1
[M+HCOO]- 529.35346 234.6
[M+CH3COO]- 543.36911 244.5
[M+Na-2H]- 505.32993 214.4
[M]+ 484.35471 226.2
[M]- 484.35581 226.2
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.