CID 20841931

19-hydroxy-10s,19-dihydrovitamin d3

Structural Information

Molecular Formula
C27H46O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CC[C@@H]3CO)O)C
InChI
InChI=1S/C27H46O2/c1-19(2)7-5-8-20(3)25-14-15-26-21(9-6-16-27(25,26)4)10-11-22-17-24(29)13-12-23(22)18-28/h10-11,19-20,23-26,28-29H,5-9,12-18H2,1-4H3/b21-10+,22-11-/t20-,23-,24+,25-,26+,27-/m1/s1
InChIKey
AJXHPHZACZICEG-MQKNCZAVSA-N
Compound name
(1S,3Z,4S)-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]-4-(hydroxymethyl)cyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.3498 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.35708 209.5
[M+Na]+ 425.33902 208.5
[M-H]- 401.34252 210.9
[M+NH4]+ 420.38362 223.7
[M+K]+ 441.31296 201.7
[M+H-H2O]+ 385.34706 203.3
[M+HCOO]- 447.34800 215.2
[M+CH3COO]- 461.36365 223.2
[M+Na-2H]- 423.32447 199.5
[M]+ 402.34925 200.6
[M]- 402.35035 200.6
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.