CID 16130922

C.i. vat yellow 33

Structural Information

Molecular Formula
C54H32N4O6
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=CC=C(C=C6)C7=CC=C(C=C7)C(=O)NC8=CC=CC9=C8C(=O)C1=CC=CC=C1C9=O
InChI
InChI=1S/C54H32N4O6/c59-49-39-7-1-3-9-41(39)51(61)47-43(49)11-5-13-45(47)55-53(63)35-19-15-31(16-20-35)33-23-27-37(28-24-33)57-58-38-29-25-34(26-30-38)32-17-21-36(22-18-32)54(64)56-46-14-6-12-44-48(46)52(62)42-10-4-2-8-40(42)50(44)60/h1-30H,(H,55,63)(H,56,64)
InChIKey
AJDUTMFFZHIJEM-UHFFFAOYSA-N
Compound name
N-(9,10-dioxoanthracen-1-yl)-4-[4-[[4-[4-[(9,10-dioxoanthracen-1-yl)carbamoyl]phenyl]phenyl]diazenyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

29872
Patents

832.2322 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.23948 296.0
[M+Na]+ 855.22142 314.9
[M+NH4]+ 850.26602 301.0
[M+K]+ 871.19536 301.0
[M-H]- 831.22492 311.8
[M+Na-2H]- 853.20687 306.9
[M]+ 832.23165 303.4
[M]- 832.23275 303.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe