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]+ 447.310496 212.9
[M+Na]+ 469.292438 214.2
[M-H]- 445.295944 216.7
[M+NH4]+ 464.337043 226.5
[M+K]+ 485.266378 208.2
[M+H-H2O]+ 429.300480 209.5
[M+HCOO]- 491.301421 215.6
[M+CH3COO]- 505.317071 225.0
[M+Na-2H]- 467.277886 202.8
[M]+ 446.30267142 203.0
[M]- 446.30376858 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.