CID 44245032

Chebi:219813

Structural Information

Molecular Formula
C36H56O6
SMILES
CCCC[C@@H]1CCCC[C@H]([C@@H](C2=CC(=C([C@@H](CCCC[C@H]([C@@H](C3=CC(=C1C(=C3)O)O)O)C)CCCC)C(=C2)O)O)O)C
InChI
InChI=1S/C36H56O6/c1-5-7-15-25-17-11-9-13-23(3)36(42)28-21-31(39)34(32(40)22-28)26(16-8-6-2)18-12-10-14-24(4)35(41)27-19-29(37)33(25)30(38)20-27/h19-26,35-42H,5-18H2,1-4H3/t23-,24-,25-,26-,35+,36+/m1/s1
InChIKey
JCKOOZUMKBNWSJ-ZLCROBAWSA-N
Compound name
(2S,3R,8R,13S,14R,19R)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.4077 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.41498 271.9
[M+Na]+ 607.39692 258.4
[M-H]- 583.40042 241.7
[M+NH4]+ 602.44152 270.9
[M+K]+ 623.37086 259.8
[M+H-H2O]+ 567.40496 273.5
[M+HCOO]- 629.40590 249.4
[M+CH3COO]- 643.42155 259.6
[M+Na-2H]- 605.38237 265.4
[M]+ 584.40715 265.2
[M]- 584.40825 265.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.