CID 88994736

(20s,23,24)-trihydroxyvitamin d3

Structural Information

Molecular Formula
C27H44O4
SMILES
CC(C)C(C(C[C@@](C)([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)O)O)O
InChI
InChI=1S/C27H44O4/c1-17(2)25(30)23(29)16-27(5,31)24-13-12-22-19(7-6-14-26(22,24)4)9-10-20-15-21(28)11-8-18(20)3/h9-10,17,21-25,28-31H,3,6-8,11-16H2,1-2,4-5H3/b19-9+,20-10-/t21-,22-,23?,24-,25?,26-,27-/m0/s1
InChIKey
MRYORDBNMGSEIJ-DDVDNJBSSA-N
Compound name
(2S)-2-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-methylheptane-2,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

432.32397 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 208.6
[M+Na]+ 455.31319 211.2
[M+NH4]+ 450.35779 213.8
[M+K]+ 471.28713 208.0
[M-H]- 431.31669 206.9
[M+Na-2H]- 453.29864 205.9
[M]+ 432.32342 207.9
[M]- 432.32452 207.9
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

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