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]+ 431.31560 210.8
[M+Na]+ 453.29754 211.1
[M-H]- 429.30104 211.3
[M+NH4]+ 448.34214 223.2
[M+K]+ 469.27148 204.1
[M+H-H2O]+ 413.30558 206.1
[M+HCOO]- 475.30652 215.2
[M+CH3COO]- 489.32217 224.9
[M+Na-2H]- 451.28299 203.3
[M]+ 430.30777 202.5
[M]- 430.30887 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