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
trans-(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]+ 489.393846 228.1
[M+Na]+ 511.375788 226.6
[M-H]- 487.379294 226.6
[M+NH4]+ 506.420393 237.7
[M+K]+ 527.349728 218.9
[M+H-H2O]+ 471.383830 223.7
[M+HCOO]- 533.384771 228.8
[M+CH3COO]- 547.400421 234.8
[M+Na-2H]- 509.361236 221.1
[M]+ 488.38602142 220.3
[M]- 488.38711858 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.