CID 9547367

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

Structural Information

Molecular Formula
C27H40O5
SMILES
C[C@H](C[C@H]1C[C@@](C(=O)OO1)(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/C27H40O5/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)32-31-22/h8-9,18,21-24,28,30H,1,5-7,10-16H2,2-4H3/b19-8+,20-9-/t18-,21+,22+,23-,24+,26-,27-/m1/s1
InChIKey
DBDDUVJJIVBQPI-PDGVZUSRSA-N
Compound name
(4R,6S)-6-[(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]-4-hydroxy-4-methyldioxan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.28757 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.29485 211.3
[M+Na]+ 467.27679 212.3
[M-H]- 443.28029 217.5
[M+NH4]+ 462.32139 222.7
[M+K]+ 483.25073 208.4
[M+H-H2O]+ 427.28483 205.4
[M+HCOO]- 489.28577 214.0
[M+CH3COO]- 503.30142 228.3
[M+Na-2H]- 465.26224 204.2
[M]+ 444.28702 202.0
[M]- 444.28812 202.0
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.