CID 11214329

(20r)-24-hydroxy-19-norgeminivitamin d3

Structural Information

Molecular Formula
C31H54O5
SMILES
C[C@]12CCC/C(=C\C=C3C[C@H](C[C@@H](C3)O)O)/[C@@H]1CC[C@@H]2[C@H](CCCC(C)(C)O)CC[C@H](C(C)(C)O)O
InChI
InChI=1S/C31H54O5/c1-29(2,35)16-6-8-23(12-15-28(34)30(3,4)36)27-14-13-26-22(9-7-17-31(26,27)5)11-10-21-18-24(32)20-25(33)19-21/h10-11,23-28,32-36H,6-9,12-20H2,1-5H3/b22-11+/t23-,24-,25-,26+,27-,28-,31+/m1/s1
InChIKey
DPFVGAAKUUYVQT-CNYUWUMVSA-N
Compound name
(3R,6R)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,3,10-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

506.39713 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.40441 230.5
[M+Na]+ 529.38635 226.6
[M-H]- 505.38985 227.2
[M+NH4]+ 524.43095 238.2
[M+K]+ 545.36029 221.0
[M+H-H2O]+ 489.39439 226.7
[M+HCOO]- 551.39533 227.8
[M+CH3COO]- 565.41098 236.0
[M+Na-2H]- 527.37180 222.1
[M]+ 506.39658 221.6
[M]- 506.39768 221.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.