CID 170733

Einecs 256-088-8

Structural Information

Molecular Formula
C31H26N2O3
SMILES
CCCCC1=CC=C(C=C1)NC2=C3C(=C(C=C2)NC(=O)C4=CC=CC=C4)C(=O)C5=CC=CC=C5C3=O
InChI
InChI=1S/C31H26N2O3/c1-2-3-9-20-14-16-22(17-15-20)32-25-18-19-26(33-31(36)21-10-5-4-6-11-21)28-27(25)29(34)23-12-7-8-13-24(23)30(28)35/h4-8,10-19,32H,2-3,9H2,1H3,(H,33,36)
InChIKey
FBGVWUGZXVWYLN-UHFFFAOYSA-N
Compound name
N-[4-(4-butylanilino)-9,10-dioxoanthracen-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

474.19434 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.20162 216.9
[M+Na]+ 497.18356 222.0
[M-H]- 473.18706 227.1
[M+NH4]+ 492.22816 225.0
[M+K]+ 513.15750 214.7
[M+H-H2O]+ 457.19160 204.5
[M+HCOO]- 519.19254 235.8
[M+CH3COO]- 533.20819 224.1
[M+Na-2H]- 495.16901 219.0
[M]+ 474.19379 216.8
[M]- 474.19489 216.8
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

patents stripe