CID 24779630

24a,24b-dihomo-9,10-secocholesta-5,7,10(19),24a-tetraen-1alpha,3,25-triol

Structural Information

Molecular Formula
C29H44O3
SMILES
C[C@H](CCC/C=C/C(C)(C)O)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C29H44O3/c1-20(10-7-6-8-16-28(3,4)32)25-14-15-26-22(11-9-17-29(25,26)5)12-13-23-18-24(30)19-27(31)21(23)2/h8,12-14,16,20,24,26-27,30-32H,2,6-7,9-11,15,17-19H2,1,3-5H3/b16-8+,22-12+,23-13-/t20-,24-,26+,27+,29-/m1/s1
InChIKey
SFWPJGMGUWDJCE-NLCTUAMCSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-8-hydroxy-8-methylnon-6-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.32904 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.33632 215.6
[M+Na]+ 463.31826 216.3
[M-H]- 439.32176 216.3
[M+NH4]+ 458.36286 227.9
[M+K]+ 479.29220 208.1
[M+H-H2O]+ 423.32630 210.5
[M+HCOO]- 485.32724 220.7
[M+CH3COO]- 499.34289 227.4
[M+Na-2H]- 461.30371 207.6
[M]+ 440.32849 207.8
[M]- 440.32959 207.8
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.