CID 13080208

24-hydroxyvitamin d3

Structural Information

Molecular Formula
C27H44O2
SMILES
C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI
InChI=1S/C27H44O2/c1-18(2)26(29)15-9-20(4)24-13-14-25-21(7-6-16-27(24,25)5)10-11-22-17-23(28)12-8-19(22)3/h10-11,18,20,23-26,28-29H,3,6-9,12-17H2,1-2,4-5H3/b21-10+,22-11-/t20-,23+,24-,25+,26?,27-/m1/s1
InChIKey
SNOXQOOPUCMFPS-ZLNGONTQSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

69
Patents

400.33414 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34142 207.0
[M+Na]+ 423.32336 212.2
[M+NH4]+ 418.36796 214.4
[M+K]+ 439.29730 205.7
[M-H]- 399.32686 208.1
[M+Na-2H]- 421.30881 205.9
[M]+ 400.33359 207.7
[M]- 400.33469 207.7
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