CID 9547266

(20s)-1alpha,20-dihydroxy-22,23,24,25,26,27-hexanorvitamin d3 / (20s)-1alpha,20-dihydroxy-22,23,24,25,26,27-hexanorcholecalciferol

Structural Information

Molecular Formula
C21H32O3
SMILES
C[C@@H]([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)O
InChI
InChI=1S/C21H32O3/c1-13-16(11-17(23)12-20(13)24)7-6-15-5-4-10-21(3)18(14(2)22)8-9-19(15)21/h6-7,14,17-20,22-24H,1,4-5,8-12H2,2-3H3/b15-6+,16-7-/t14-,17+,18+,19-,20-,21+/m0/s1
InChIKey
CXIVGZGQIJYTJJ-ASKVEJKVSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-hydroxyethyl]-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

332.23514 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.24242 185.1
[M+Na]+ 355.22436 187.7
[M-H]- 331.22786 186.7
[M+NH4]+ 350.26896 201.7
[M+K]+ 371.19830 181.0
[M+H-H2O]+ 315.23240 180.3
[M+HCOO]- 377.23334 192.8
[M+CH3COO]- 391.24899 205.0
[M+Na-2H]- 353.20981 178.6
[M]+ 332.23459 174.3
[M]- 332.23569 174.3
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.