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]+ 431.31560 210.7
[M+Na]+ 453.29754 211.8
[M-H]- 429.30104 215.5
[M+NH4]+ 448.34214 225.4
[M+K]+ 469.27148 205.6
[M+H-H2O]+ 413.30558 206.5
[M+HCOO]- 475.30652 214.8
[M+CH3COO]- 489.32217 223.3
[M+Na-2H]- 451.28299 200.9
[M]+ 430.30777 200.4
[M]- 430.30887 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.