CID 9547403

(23s,25r)-25-hydroxyvitamin d3 26,23-lactol / (23s,25r)-25-hydroxycholecalciferol 26,23-lactol

Structural Information

Molecular Formula
C27H42O4
SMILES
C[C@H](C[C@H]1C[C@@](C(O1)O)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](CCC4=C)O)C
InChI
InChI=1S/C27H42O4/c1-17-7-10-21(28)15-20(17)9-8-19-6-5-13-26(3)23(11-12-24(19)26)18(2)14-22-16-27(4,30)25(29)31-22/h8-9,18,21-25,28-30H,1,5-7,10-16H2,2-4H3/b19-8+,20-9-/t18-,21+,22+,23-,24+,25?,26-,27-/m1/s1
InChIKey
SFOPTSUKUQDFIB-NXRKUSIHSA-N
Compound name
(3R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

430.30832 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.315596 210.7
[M+Na]+ 453.297538 211.8
[M-H]- 429.301044 215.5
[M+NH4]+ 448.342143 225.4
[M+K]+ 469.271478 205.6
[M+H-H2O]+ 413.305580 206.5
[M+HCOO]- 475.306521 214.8
[M+CH3COO]- 489.322171 223.3
[M+Na-2H]- 451.282986 200.9
[M]+ 430.30777142 200.4
[M]- 430.30886858 200.4
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.