CID 16131264

Einecs 272-429-3

Structural Information

Molecular Formula
C66H36N4O8
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)NC4=CC5=C(C=C4)C6=C7C(=CC=C8C7=C(C=C6)C(=O)C9=C8C=CC(=C9)NC1=C2C(=C(C=C1)NC(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1C2=O)C5=O)C(=O)C1=CC=CC=C1C3=O
InChI
InChI=1S/C66H36N4O8/c71-59-45-25-24-40-38-22-20-36(68-50-28-30-52(70-66(78)34-13-5-2-6-14-34)58-56(50)62(74)42-16-8-10-18-44(42)64(58)76)32-48(38)60(72)46-26-23-39(53(45)54(40)46)37-21-19-35(31-47(37)59)67-49-27-29-51(69-65(77)33-11-3-1-4-12-33)57-55(49)61(73)41-15-7-9-17-43(41)63(57)75/h1-32,67-68H,(H,69,77)(H,70,78)
InChIKey
FPYVZVAVJMWSOP-UHFFFAOYSA-N
Compound name
N-[4-[[16-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-8,19-dioxo-5-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13(18),14,16,20(24),21-undecaenyl]amino]-9,10-dioxoanthracen-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1012.2533 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.2606 292.3
[M+Na]+ 1035.2425 303.5
[M-H]- 1011.2460 296.5
[M+NH4]+ 1030.2871 298.9
[M+K]+ 1051.2165 294.8
[M+H-H2O]+ 995.25056 279.3
[M+HCOO]- 1057.2515 299.4
[M+CH3COO]- 1071.2672 301.3
[M+Na-2H]- 1033.2280 315.3
[M]+ 1012.2528 336.3
[M]- 1012.2538 336.3
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.