CID 16131274

Einecs 263-205-6

Structural Information

Molecular Formula
C56H32N4O8
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC5=C6C(=C(C=C5)NC7=CC=CC8=C7C(=O)C9=C(C8=O)C(=CC=C9)NC(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1C6=O
InChI
InChI=1S/C56H32N4O8/c61-49-31-17-7-8-18-32(31)50(62)48-42(58-38-24-10-20-34-44(38)52(64)36-22-12-26-40(46(36)54(34)66)60-56(68)30-15-5-2-6-16-30)28-27-41(47(48)49)57-37-23-9-19-33-43(37)51(63)35-21-11-25-39(45(35)53(33)65)59-55(67)29-13-3-1-4-14-29/h1-28,57-58H,(H,59,67)(H,60,68)
InChIKey
LRYVEFGQDRLDPG-UHFFFAOYSA-N
Compound name
N-[5-[[4-[(5-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]amino]-9,10-dioxoanthracen-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.222 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.22928 281.6
[M+Na]+ 911.21122 292.4
[M-H]- 887.21472 285.2
[M+NH4]+ 906.25582 287.7
[M+K]+ 927.18516 282.6
[M+H-H2O]+ 871.21926 265.1
[M+HCOO]- 933.22020 288.5
[M+CH3COO]- 947.23585 290.8
[M+Na-2H]- 909.19667 306.7
[M]+ 888.22145 324.2
[M]- 888.22255 324.2
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.