CID 44144952

83949-91-1

Structural Information

Molecular Formula
C66H39N9O9
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=C(C7=O)C(=CC=C8)NC(=O)C9=CC=CC=C9)NC1=CC=CC2=C1C(=O)C1=C(C2=O)C(=CC=C1)NC(=O)C1=CC=CC=C1
InChI
InChI=1S/C66H39N9O9/c76-55-40-25-13-31-46(52(40)58(79)37-22-10-28-43(49(37)55)67-61(82)34-16-4-1-5-17-34)70-64-73-65(71-47-32-14-26-41-53(47)59(80)38-23-11-29-44(50(38)56(41)77)68-62(83)35-18-6-2-7-19-35)75-66(74-64)72-48-33-15-27-42-54(48)60(81)39-24-12-30-45(51(39)57(42)78)69-63(84)36-20-8-3-9-21-36/h1-33H,(H,67,82)(H,68,83)(H,69,84)(H3,70,71,72,73,74,75)
InChIKey
HNAMXBKVIIGORC-UHFFFAOYSA-N
Compound name
N-[5-[[4,6-bis[(5-benzamido-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

1101.2871 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1102.2944 277.9
[M+Na]+ 1124.2763 288.8
[M-H]- 1100.2798 280.0
[M+NH4]+ 1119.3209 283.7
[M+K]+ 1140.2503 277.5
[M+H-H2O]+ 1084.2844 260.4
[M+HCOO]- 1146.2853 284.3
[M+CH3COO]- 1160.3010 286.4
[M+Na-2H]- 1122.2618 303.0
[M]+ 1101.2866 324.5
[M]- 1101.2876 324.5
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.