CID 139291166

390388-69-9

Structural Information

Molecular Formula
C60H78O9
SMILES
CCC=CCC1CC=C2C(CC=CCCCC(=O)OC(CC=C3C(CC=CCCCC(=O)OC(CC=C4C(CC=CCCCC(=O)O1)C=CC4=O)CC=CCC)C=CC3=O)CC=CCC)C=CC2=O
InChI
InChI=1S/C60H78O9/c1-4-7-16-28-49-37-40-52-46(34-43-55(52)61)25-19-11-14-23-32-59(65)68-51(30-18-9-6-3)39-42-54-48(36-45-57(54)63)27-21-12-15-24-33-60(66)69-50(29-17-8-5-2)38-41-53-47(35-44-56(53)62)26-20-10-13-22-31-58(64)67-49/h7-12,16-21,34-36,40-51H,4-6,13-15,22-33,37-39H2,1-3H3
InChIKey
MWBJRCDNESBHBS-UHFFFAOYSA-N
Compound name
4,20,36-tris(pent-2-enyl)-5,21,37-trioxatetracyclo[43.3.0.013,17.029,33]octatetraconta-1,10,14,17,26,30,33,42,46-nonaene-6,16,22,32,38,48-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

942.5646 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.57188 300.6
[M+Na]+ 965.55382 304.7
[M+NH4]+ 960.59842 299.1
[M+K]+ 981.52776 303.3
[M-H]- 941.55732 309.3
[M+Na-2H]- 963.53927 297.9
[M]+ 942.56405 302.5
[M]- 942.56515 302.5
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.