CID 15278971

94349-29-8

Structural Information

Molecular Formula
C42H23N3O6
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC5=CC6=C(C=C5)NC7=C(C6=O)C=CC8=C7C(=O)C9=CC=CC=C9C8=O
InChI
InChI=1S/C42H23N3O6/c46-37-23-10-4-5-11-24(23)39(48)35-27(37)17-18-28-36(35)44-30-19-16-22(20-29(30)38(28)47)43-31-14-6-12-25-33(31)40(49)26-13-7-15-32(34(26)41(25)50)45-42(51)21-8-2-1-3-9-21/h1-20,43H,(H,44,47)(H,45,51)
InChIKey
JBIQRXVFEUVPMZ-UHFFFAOYSA-N
Compound name
N-[9,10-dioxo-5-[(5,8,14-trioxo-13H-anthra[1,2-b]quinolin-10-yl)amino]anthracen-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

665.1587 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.165976 249.4
[M+Na]+ 688.147918 254.8
[M-H]- 664.151424 259.4
[M+NH4]+ 683.192523 249.4
[M+K]+ 704.121858 248.6
[M+H-H2O]+ 648.155960 231.1
[M+HCOO]- 710.156901 257.7
[M+CH3COO]- 724.172551 251.9
[M+Na-2H]- 686.133366 253.5
[M]+ 665.15815142 248.7
[M]- 665.15924858 248.7
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.