CID 44149008

83742-16-9

Structural Information

Molecular Formula
C59H34N8O8
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC5=NC(=NC(=N5)NC6=CC=CC7=C6C(=O)C8=CC=CC=C8C7=O)NC9=CC=CC1=C9C(=O)C2=C(C1=O)C(=CC=C2)NC(=O)C1=CC=CC=C1
InChI
InChI=1S/C59H34N8O8/c68-49-32-18-7-8-19-33(32)50(69)44-34(49)20-9-27-41(44)62-57-65-58(63-42-28-12-23-37-47(42)53(72)35-21-10-25-39(45(35)51(37)70)60-55(74)30-14-3-1-4-15-30)67-59(66-57)64-43-29-13-24-38-48(43)54(73)36-22-11-26-40(46(36)52(38)71)61-56(75)31-16-5-2-6-17-31/h1-29H,(H,60,74)(H,61,75)(H3,62,63,64,65,66,67)
InChIKey
UOGNJNFMFDMUEH-UHFFFAOYSA-N
Compound name
N-[5-[[4-[(5-benzamido-9,10-dioxoanthracen-1-yl)amino]-6-[(9,10-dioxoanthracen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

982.24994 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.25722 270.7
[M+Na]+ 1005.2392 281.4
[M-H]- 981.24266 271.2
[M+NH4]+ 1000.2838 275.9
[M+K]+ 1021.2131 269.7
[M+H-H2O]+ 965.24720 253.5
[M+HCOO]- 1027.2481 276.8
[M+CH3COO]- 1041.2638 279.2
[M+Na-2H]- 1003.2246 292.9
[M]+ 982.24939 314.3
[M]- 982.25049 314.3
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.