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 300.0
[M+Na]+ 965.55382 293.9
[M-H]- 941.55732 309.8
[M+NH4]+ 960.59842 288.0
[M+K]+ 981.52776 292.3
[M+H-H2O]+ 925.56186 303.0
[M+HCOO]- 987.56280 298.1
[M+CH3COO]- 1001.5785 298.6
[M+Na-2H]- 963.53927 278.6
[M]+ 942.56405 290.8
[M]- 942.56515 290.8
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.