CID 9547501

1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydrovitamin d3 / 1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydrocholecalciferol

Structural Information

Molecular Formula
C29H42O3
SMILES
CCC(CC)(CC#CC(=C)[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/C29H42O3/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h12-13,24-27,30-32H,3-4,6-7,9,11,14-19H2,1-2,5H3/b22-12+,23-13-/t24-,25-,26+,27+,28-/m1/s1
InChIKey
ZBTUTZDSETXDGA-AWAPJYPXSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-(6-ethyl-6-hydroxyoct-1-en-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.3134 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.32068 218.6
[M+Na]+ 461.30262 223.3
[M-H]- 437.30612 218.3
[M+NH4]+ 456.34722 229.8
[M+K]+ 477.27656 210.6
[M+H-H2O]+ 421.31066 208.4
[M+HCOO]- 483.31160 218.8
[M+CH3COO]- 497.32725 229.0
[M+Na-2H]- 459.28807 209.5
[M]+ 438.31285 204.4
[M]- 438.31395 204.4
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.