CID 9547404

(23s,25r)-1alpha,25-dihydroxyvitamin d3 26,23-lactol / (23s,25r)-1alpha,25-dihydroxycholecalciferol 26,23-lactol

Structural Information

Molecular Formula
C27H42O5
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](C[C@@H](C4=C)O)O)C
InChI
InChI=1S/C27H42O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-25,28-31H,2,5-6,9-15H2,1,3-4H3/b18-7+,19-8-/t16-,20-,21+,22-,23+,24+,25?,26-,27-/m1/s1
InChIKey
IYBKBIPCYPEBEW-VYZDORMZSA-N
Compound name
(3R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-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
1
Annotation Hits

0
References

0
Patents

446.30322 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.31050 212.9
[M+Na]+ 469.29244 214.2
[M-H]- 445.29594 216.7
[M+NH4]+ 464.33704 226.5
[M+K]+ 485.26638 208.2
[M+H-H2O]+ 429.30048 209.5
[M+HCOO]- 491.30142 215.6
[M+CH3COO]- 505.31707 225.0
[M+Na-2H]- 467.27789 202.8
[M]+ 446.30267 203.0
[M]- 446.30377 203.0
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.