CID 5283775

1alpha,25-dihydroxy-3alpha-methyl-3-deoxyvitamin d3 /1alpha,25-dihydroxy-3alpha-methyl-3-deoxycholecalciferol

Structural Information

Molecular Formula
C28H46O2
SMILES
C[C@@H]1C[C@@H](C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)/C1)O
InChI
InChI=1S/C28H46O2/c1-19-17-23(21(3)26(29)18-19)12-11-22-10-8-16-28(6)24(13-14-25(22)28)20(2)9-7-15-27(4,5)30/h11-12,19-20,24-26,29-30H,3,7-10,13-18H2,1-2,4-6H3/b22-11+,23-12-/t19-,20+,24+,25-,26-,28+/m0/s1
InChIKey
CFTBOPSKSDQDCX-RBYOMADFSA-N
Compound name
(1S,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.3498 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.35708 210.2
[M+Na]+ 437.33902 210.6
[M-H]- 413.34252 212.0
[M+NH4]+ 432.38362 224.3
[M+K]+ 453.31296 203.3
[M+H-H2O]+ 397.34706 205.0
[M+HCOO]- 459.34800 215.3
[M+CH3COO]- 473.36365 226.3
[M+Na-2H]- 435.32447 201.8
[M]+ 414.34925 201.7
[M]- 414.35035 201.7
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

No patent data available for this compound.