CID 16131247

70210-16-1

Structural Information

Molecular Formula
C57H34N4O8
SMILES
CC1=CC(=C2C(=C1NC3=C4C(=C(C=C3)NC(=O)C5=CC=CC=C5)C(=O)C6=CC=CC=C6C4=O)C(=O)C7=CC=CC=C7C2=O)NC8=C9C(=C(C=C8)NC(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1C9=O
InChI
InChI=1S/C57H34N4O8/c1-29-28-42(58-38-24-26-40(60-56(68)30-14-4-2-5-15-30)45-43(38)50(62)32-18-8-10-20-34(32)52(45)64)47-48(55(67)37-23-13-12-22-36(37)54(47)66)49(29)59-39-25-27-41(61-57(69)31-16-6-3-7-17-31)46-44(39)51(63)33-19-9-11-21-35(33)53(46)65/h2-28,58-59H,1H3,(H,60,68)(H,61,69)
InChIKey
WXSGENSDDSFVKZ-UHFFFAOYSA-N
Compound name
N-[4-[[4-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-3-methyl-9,10-dioxoanthracen-1-yl]amino]-9,10-dioxoanthracen-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

902.2377 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.24498 288.4
[M+Na]+ 925.22692 293.2
[M+NH4]+ 920.27152 292.7
[M+K]+ 941.20086 295.4
[M-H]- 901.23042 289.7
[M+Na-2H]- 923.21237 309.4
[M]+ 902.23715 291.6
[M]- 902.23825 291.6
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.