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
(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
7
Annotation Hits

119
References

10013
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

literature stripe

Patent stripe

patents stripe