CID 9547407

2alpha-chloro-1beta,25-dihydroxyvitamin d3 / 2alpha-chloro-1beta,25-dihydroxycholecalciferol

Structural Information

Molecular Formula
C27H43ClO3
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@@H]([C@H](C3=C)O)Cl)O)C
InChI
InChI=1S/C27H43ClO3/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-16-23(29)24(28)25(30)18(20)2/h10-11,17,21-25,29-31H,2,6-9,12-16H2,1,3-5H3/b19-10+,20-11-/t17-,21-,22+,23-,24+,25+,27-/m1/s1
InChIKey
YBTPGKMEEDFQBI-CHGYUPLRSA-N
Compound name
(1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-chloro-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.29007 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.29735 216.1
[M+Na]+ 473.27929 218.1
[M-H]- 449.28279 217.1
[M+NH4]+ 468.32389 229.2
[M+K]+ 489.25323 209.3
[M+H-H2O]+ 433.28733 212.5
[M+HCOO]- 495.28827 215.8
[M+CH3COO]- 509.30392 228.1
[M+Na-2H]- 471.26474 207.2
[M]+ 450.28952 209.6
[M]- 450.29062 209.6
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.