CID 135562696

Einecs 266-473-2

Structural Information

Molecular Formula
C38H23N7O5
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)N=NC(C5=NC6=CC=CC=C6C(=O)N5)C7=NC8=CC=CC=C8C(=O)N7
InChI
InChI=1S/C38H23N7O5/c46-32-24-15-9-19-28(30(24)33(47)23-14-8-18-27(29(23)32)41-36(48)20-10-2-1-3-11-20)44-45-31(34-39-25-16-6-4-12-21(25)37(49)42-34)35-40-26-17-7-5-13-22(26)38(50)43-35/h1-19,31H,(H,41,48)(H,39,42,49)(H,40,43,50)
InChIKey
MVBJIBIUCFBXNC-UHFFFAOYSA-N
Compound name
N-[5-[bis(4-oxo-3H-quinazolin-2-yl)methyldiazenyl]-9,10-dioxoanthracen-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

657.1761 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.18338 246.0
[M+Na]+ 680.16532 251.3
[M-H]- 656.16882 255.7
[M+NH4]+ 675.20992 241.0
[M+K]+ 696.13926 243.5
[M+H-H2O]+ 640.17336 227.8
[M+HCOO]- 702.17430 257.5
[M+CH3COO]- 716.18995 248.4
[M+Na-2H]- 678.15077 253.8
[M]+ 657.17555 245.6
[M]- 657.17665 245.6
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.