CID 9547617

(22e,24e)-1alpha,25-dihydroxy-26,27-diethyl-22,23,24,24a-tetradehydro-24a-homovitamin d3 / (22e,24e)-1alpha,25-dihydroxy-26,27-diethyl-22,23,24,24a-tetradehydro-24a-homocholecalciferol

Structural Information

Molecular Formula
C32H50O3
SMILES
CCCC(CCC)(/C=C/C=C/[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)O
InChI
InChI=1S/C32H50O3/c1-6-17-32(35,18-7-2)20-9-8-11-23(3)28-15-16-29-25(12-10-19-31(28,29)5)13-14-26-21-27(33)22-30(34)24(26)4/h8-9,11,13-14,20,23,27-30,33-35H,4,6-7,10,12,15-19,21-22H2,1-3,5H3/b11-8+,20-9+,25-13+,26-14-/t23-,27-,28-,29+,30+,31-/m1/s1
InChIKey
SIRRNXQFRZYJRQ-ZYFLEQGCSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3E,5E)-7-hydroxy-7-propyldeca-3,5-dien-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

482.376 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.38328 228.1
[M+Na]+ 505.36522 226.9
[M-H]- 481.36872 227.7
[M+NH4]+ 500.40982 238.5
[M+K]+ 521.33916 217.6
[M+H-H2O]+ 465.37326 222.8
[M+HCOO]- 527.37420 230.8
[M+CH3COO]- 541.38985 235.4
[M+Na-2H]- 503.35067 217.8
[M]+ 482.37545 219.1
[M]- 482.37655 219.1
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.