CID 9892841

(20r)-24-hydroxygeminivitamin d3

Structural Information

Molecular Formula
C32H54O5
SMILES
C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)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/C32H54O5/c1-21-24(19-25(33)20-28(21)34)12-11-22-10-8-18-32(6)26(22)14-15-27(32)23(9-7-17-30(2,3)36)13-16-29(35)31(4,5)37/h11-12,23,25-29,33-37H,1,7-10,13-20H2,2-6H3/b22-11+,24-12-/t23-,25-,26+,27-,28+,29-,32+/m1/s1
InChIKey
UAKRHUPVCAWPPT-DBQRCUIGSA-N
Compound name
(3R,6R)-6-[(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]-2,10-dimethylundecane-2,3,10-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

518.3971 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.40438 232.6
[M+Na]+ 541.38632 229.4
[M-H]- 517.38982 229.5
[M+NH4]+ 536.43092 240.0
[M+K]+ 557.36026 223.2
[M+H-H2O]+ 501.39436 229.1
[M+HCOO]- 563.39530 229.7
[M+CH3COO]- 577.41095 239.7
[M+Na-2H]- 539.37177 223.4
[M]+ 518.39655 223.8
[M]- 518.39765 223.8
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

patents stripe