CID 15298697

181046-82-2

Structural Information

Molecular Formula
C40H58O5
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12C(CC(O1)CC2(C)O)(C)C)/C=C/C=C(\C)/C=C/C3(C(CC(CC3(C)O)O)(C)C)O
InChI
InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-23-39(44)35(5,6)25-33(41)26-37(39,9)42)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)27-34(45-40)28-38(40,10)43/h11-24,33-34,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
InChIKey
VIOJJXRZEGPFSJ-DKLMTRRASA-N
Compound name
1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

618.4284 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.43568 242.1
[M+Na]+ 641.41762 244.4
[M-H]- 617.42112 240.2
[M+NH4]+ 636.46222 257.3
[M+K]+ 657.39156 235.5
[M+H-H2O]+ 601.42566 244.1
[M+HCOO]- 663.42660 241.8
[M+CH3COO]- 677.44225 255.2
[M+Na-2H]- 639.40307 234.6
[M]+ 618.42785 240.7
[M]- 618.42895 240.7
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.