CID 52931516

1alpha,25-dihydroxy-18-oxovitamin d3 / 1alpha,25-dihydroxy-18-oxocholecalciferol

Structural Information

Molecular Formula
C27H42O4
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C=O
InChI
InChI=1S/C27H42O4/c1-18(7-5-13-26(3,4)31)23-11-12-24-20(8-6-14-27(23,24)17-28)9-10-21-15-22(29)16-25(30)19(21)2/h9-10,17-18,22-25,29-31H,2,5-8,11-16H2,1,3-4H3/b20-9+,21-10-/t18-,22-,23-,24+,25+,27+/m1/s1
InChIKey
FGSHQAWIIFPTLS-ALXHSOSYSA-N
Compound name
(3R,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7a-hexahydro-1H-indene-3a-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

430.30832 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.315596 210.8
[M+Na]+ 453.297538 211.1
[M-H]- 429.301044 211.3
[M+NH4]+ 448.342143 223.2
[M+K]+ 469.271478 204.1
[M+H-H2O]+ 413.305580 206.1
[M+HCOO]- 475.306521 215.2
[M+CH3COO]- 489.322171 224.9
[M+Na-2H]- 451.282986 203.3
[M]+ 430.30777142 202.5
[M]- 430.30886858 202.5
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

patents stripe