CID 3072351

Brn 5841981

Structural Information

Molecular Formula
C28H22Br2O8
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)C3(O2)C(C(C34C(=O)C(=C(O4)C5=CC=C(C=C5)C)Br)C(=O)OC)C(=O)OC)Br
InChI
InChI=1S/C28H22Br2O8/c1-13-5-9-15(10-6-13)21-19(29)23(31)27(37-21)17(25(33)35-3)18(26(34)36-4)28(27)24(32)20(30)22(38-28)16-11-7-14(2)8-12-16/h5-12,17-18H,1-4H3
InChIKey
XKCFLLMJRCIAHP-UHFFFAOYSA-N
Compound name
dimethyl 2,9-dibromo-3,8-bis(4-methylphenyl)-1,10-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-2,8-diene-11,12-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.96814 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.97542 220.8
[M+Na]+ 666.95736 212.9
[M+NH4]+ 662.00196 219.4
[M+K]+ 682.93130 219.7
[M-H]- 642.96086 222.1
[M+Na-2H]- 664.94281 218.2
[M]+ 643.96759 218.6
[M]- 643.96869 218.6
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.