CID 6677

2,2'-dimethyl-1,1'-bianthraquinone

Structural Information

Molecular Formula
C30H18O4
SMILES
CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C4=C(C=CC5=C4C(=O)C6=CC=CC=C6C5=O)C
InChI
InChI=1S/C30H18O4/c1-15-11-13-21-25(29(33)19-9-5-3-7-17(19)27(21)31)23(15)24-16(2)12-14-22-26(24)30(34)20-10-6-4-8-18(20)28(22)32/h3-14H,1-2H3
InChIKey
SOHQSWHUIQYXPT-UHFFFAOYSA-N
Compound name
2-methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

22
Patents

442.1205 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.12778 207.9
[M+Na]+ 465.10972 218.6
[M-H]- 441.11322 218.2
[M+NH4]+ 460.15432 220.5
[M+K]+ 481.08366 211.1
[M+H-H2O]+ 425.11776 195.6
[M+HCOO]- 487.11870 222.3
[M+CH3COO]- 501.13435 217.1
[M+Na-2H]- 463.09517 209.6
[M]+ 442.11995 209.7
[M]- 442.12105 209.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe