CID 9547619

(22s)-1alpha,25-dihydroxy-22-ethoxy-26,27-dimethyl-23,24-tetradehydro-24a-homo-20-epivitamin d3 / (22s)-1alpha,25-dihydroxy-22-ethoxy-26,27-dimethyl-23,24-tetradehydro-24a-homo-20-epicholecalciferol

Structural Information

Molecular Formula
C32H50O4
SMILES
CCC(CC)(CC#C[C@H]([C@H](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)OCC)O
InChI
InChI=1S/C32H50O4/c1-7-32(35,8-2)19-11-13-30(36-9-3)23(5)27-16-17-28-24(12-10-18-31(27,28)6)14-15-25-20-26(33)21-29(34)22(25)4/h14-15,23,26-30,33-35H,4,7-10,12,16-21H2,1-3,5-6H3/b24-14+,25-15-/t23-,26-,27-,28+,29+,30-,31-/m1/s1
InChIKey
WDIVIMUPISTHIC-VCUHGHOBSA-N
Compound name
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethoxy-7-ethyl-7-hydroxynon-4-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

498.3709 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.378176 231.5
[M+Na]+ 521.360118 234.3
[M-H]- 497.363624 230.6
[M+NH4]+ 516.404723 240.4
[M+K]+ 537.334058 223.0
[M+H-H2O]+ 481.368160 221.2
[M+HCOO]- 543.369101 229.9
[M+CH3COO]- 557.384751 240.2
[M+Na-2H]- 519.345566 220.7
[M]+ 498.37035142 219.7
[M]- 498.37144858 219.7
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.