CID 3036944

Anthra(9,1,2-cde)benzo(rst)pentaphene-5,10-dione, dibromo-

Structural Information

Molecular Formula
C34H14Br2O2
SMILES
C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C6=C(C(=C7C8=CC=CC=C8C(=O)C9=C7C6=C5C=C9)Br)Br)C2=O
InChI
InChI=1S/C34H14Br2O2/c35-31-29-16-6-2-4-8-21(16)34(38)24-14-11-19-18-10-13-23-26-17(15-5-1-3-7-20(15)33(23)37)9-12-22(25(18)26)30(32(31)36)27(19)28(24)29/h1-14H
InChIKey
KOGULEUGIPPPHJ-UHFFFAOYSA-N
Compound name
29,30-dibromononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

611.93604 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.94332 220.7
[M+Na]+ 634.92526 227.2
[M-H]- 610.92876 228.5
[M+NH4]+ 629.96986 232.9
[M+K]+ 650.89920 217.0
[M+H-H2O]+ 594.93330 220.8
[M+HCOO]- 656.93424 224.5
[M+CH3COO]- 670.94989 226.9
[M+Na-2H]- 632.91071 225.0
[M]+ 611.93549 252.8
[M]- 611.93659 252.8
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.