CID 9547502

24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1alpha,25-dihydroxyvitamin d3 / 24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1alpha,25-dihydroxycholecalciferol

Structural Information

Molecular Formula
C29H42O4
SMILES
C[C@H](CC#CC1C(O1)C(C)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI
InChI=1S/C29H42O4/c1-18(8-6-10-26-27(33-26)28(3,4)32)23-13-14-24-20(9-7-15-29(23,24)5)11-12-21-16-22(30)17-25(31)19(21)2/h11-12,18,22-27,30-32H,2,7-9,13-17H2,1,3-5H3/b20-11+,21-12-/t18-,22-,23-,24+,25+,26?,27?,29-/m1/s1
InChIKey
JZEVIVBNTLIMOV-LGZYZDSISA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-[3-(2-hydroxypropan-2-yl)oxiran-2-yl]pent-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

454.30832 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.31560 204.9
[M+Na]+ 477.29754 215.9
[M-H]- 453.30104 210.5
[M+NH4]+ 472.34214 212.2
[M+K]+ 493.27148 203.1
[M+H-H2O]+ 437.30558 198.3
[M+HCOO]- 499.30652 206.4
[M+CH3COO]- 513.32217 233.0
[M+Na-2H]- 475.28299 199.8
[M]+ 454.30777 197.8
[M]- 454.30887 197.8
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.