CID 172826

71550-34-0

Structural Information

Molecular Formula
C48H40O6
SMILES
CCCCCCC(=O)OC1=C2C3=C(C=CC4=C3C(=C1)C5=CC=CC=C5C4=O)C6=C7C2=C(C=C8C7=C(C=C6)C(=O)C9=CC=CC=C98)OC(=O)CCCCCC
InChI
InChI=1S/C48H40O6/c1-3-5-7-9-19-39(49)53-37-25-35-27-15-11-13-17-31(27)47(51)33-23-21-29-30-22-24-34-42-36(28-16-12-14-18-32(28)48(34)52)26-38(54-40(50)20-10-8-6-4-2)46(44(30)42)45(37)43(29)41(33)35/h11-18,21-26H,3-10,19-20H2,1-2H3
InChIKey
DPTMQBNDOLAEOQ-UHFFFAOYSA-N
Compound name
(34-heptanoyloxy-12,21-dioxo-30-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaenyl) heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.2825 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.28978 278.3
[M+Na]+ 735.27172 297.0
[M+NH4]+ 730.31632 286.2
[M+K]+ 751.24566 282.3
[M-H]- 711.27522 284.1
[M+Na-2H]- 733.25717 277.7
[M]+ 712.28195 283.2
[M]- 712.28305 283.2
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.