CID 16131247

Einecs 274-413-1

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 285.0
[M+Na]+ 925.22692 296.1
[M-H]- 901.23042 288.9
[M+NH4]+ 920.27152 291.3
[M+K]+ 941.20086 285.8
[M+H-H2O]+ 885.23496 268.8
[M+HCOO]- 947.23590 292.0
[M+CH3COO]- 961.25155 294.3
[M+Na-2H]- 923.21237 310.6
[M]+ 902.23715 328.1
[M]- 902.23825 328.1
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.