CID 9547239

(6r)-6,19-epidioxy-6,19-dihydrovitamin d2 / (6r)-6,19-epidioxy-6,19-dihydroergocalciferol

Structural Information

Molecular Formula
C28H44O3
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\[C@@H]3C4=C(CC[C@@H](C4)O)COO3)C
InChI
InChI=1S/C28H44O3/c1-18(2)19(3)8-9-20(4)25-12-13-26-21(7-6-14-28(25,26)5)15-27-24-16-23(29)11-10-22(24)17-30-31-27/h8-9,15,18-20,23,25-27,29H,6-7,10-14,16-17H2,1-5H3/b9-8+,21-15+/t19-,20+,23-,25+,26-,27+,28+/m0/s1
InChIKey
MYGVFTXYMVTPHM-BXKIDZFASA-N
Compound name
(4R,6S)-4-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,4,5,6,7,8-hexahydro-2,3-benzodioxin-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.32904 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.33632 213.7
[M+Na]+ 451.31826 212.7
[M-H]- 427.32176 218.2
[M+NH4]+ 446.36286 225.3
[M+K]+ 467.29220 209.2
[M+H-H2O]+ 411.32630 206.9
[M+HCOO]- 473.32724 216.0
[M+CH3COO]- 487.34289 230.4
[M+Na-2H]- 449.30371 205.4
[M]+ 428.32849 206.1
[M]- 428.32959 206.1
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.