CID 9547691

(24ae)-1alpha,25-dihydroxy-24a,24b-didehydro-24a,24b-dihomovitamin d3 /(24ae)-1alpha,25-dihydroxy-24a,24b-didehydro-24a,24b-dihomocholecalciferol

Structural Information

Molecular Formula
C29H46O3
SMILES
C[C@H](CCC/C=C/C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C29H46O3/c1-20(10-7-6-8-16-28(3,4)32)25-14-15-26-22(11-9-17-29(25,26)5)12-13-23-18-24(30)19-27(31)21(23)2/h8,12-13,16,20,24-27,30-32H,2,6-7,9-11,14-15,17-19H2,1,3-5H3/b16-8+,22-12+,23-13-/t20-,24-,25-,26+,27+,29-/m1/s1
InChIKey
BOSVHXKOQPYKLS-WQFIBMPPSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-8-hydroxy-8-methylnon-6-en-2-yl]-7a-methyl-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

442.3447 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.35198 216.8
[M+Na]+ 465.33392 216.5
[M-H]- 441.33742 217.0
[M+NH4]+ 460.37852 228.9
[M+K]+ 481.30786 208.4
[M+H-H2O]+ 425.34196 211.8
[M+HCOO]- 487.34290 220.3
[M+CH3COO]- 501.35855 227.9
[M+Na-2H]- 463.31937 207.9
[M]+ 442.34415 207.5
[M]- 442.34525 207.5
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.