CID 9547610

(20s)-1alpha,20,25-trihydroxy-26,27-diethylvitamin d3 / (20s)-1alpha,20,25-trihydroxy-26,27-diethylcholecalciferol

Structural Information

Molecular Formula
C31H52O4
SMILES
CCCC(CCC)(CCC[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)O)O
InChI
InChI=1S/C31H52O4/c1-6-15-31(35,16-7-2)19-9-18-30(5,34)28-14-13-26-23(10-8-17-29(26,28)4)11-12-24-20-25(32)21-27(33)22(24)3/h11-12,25-28,32-35H,3,6-10,13-21H2,1-2,4-5H3/b23-11+,24-12-/t25-,26+,27+,28+,29+,30+/m1/s1
InChIKey
QSFGCVTYSFFQGG-DXXPWSIZSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S)-2,6-dihydroxy-6-propylnonan-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

488.38657 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.39385 228.1
[M+Na]+ 511.37579 226.6
[M-H]- 487.37929 226.6
[M+NH4]+ 506.42039 237.7
[M+K]+ 527.34973 218.9
[M+H-H2O]+ 471.38383 223.7
[M+HCOO]- 533.38477 228.8
[M+CH3COO]- 547.40042 234.8
[M+Na-2H]- 509.36124 221.1
[M]+ 488.38602 220.3
[M]- 488.38712 220.3
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.