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

1
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 275.5
[M+Na]+ 735.27172 275.5
[M-H]- 711.27522 278.7
[M+NH4]+ 730.31632 278.1
[M+K]+ 751.24566 270.1
[M+H-H2O]+ 695.27976 255.1
[M+HCOO]- 757.28070 276.8
[M+CH3COO]- 771.29635 274.7
[M+Na-2H]- 733.25717 274.4
[M]+ 712.28195 284.4
[M]- 712.28305 284.4
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

patents stripe