CID 5281107

Doxercalciferol

Structural Information

Molecular Formula
C28H44O2
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[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/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1
InChIKey
HKXBNHCUPKIYDM-CGMHZMFXSA-N
Compound name
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-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
6
Annotation Hits

115
References

9873
Patents

412.33414 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.34142 209.5
[M+Na]+ 435.32336 209.4
[M-H]- 411.32686 211.2
[M+NH4]+ 430.36796 223.4
[M+K]+ 451.29730 201.9
[M+H-H2O]+ 395.33140 204.2
[M+HCOO]- 457.33234 214.3
[M+CH3COO]- 471.34799 226.4
[M+Na-2H]- 433.30881 197.5
[M]+ 412.33359 199.3
[M]- 412.33469 199.3
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.