CID 122890

Einecs 251-066-4

Structural Information

Molecular Formula
C32H20N2O6
SMILES
CC(=O)NC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C4=C(C=CC5=C4C(=O)C6=CC=CC=C6C5=O)NC(=O)C
InChI
InChI=1S/C32H20N2O6/c1-15(35)33-23-13-11-21-25(31(39)19-9-5-3-7-17(19)29(21)37)27(23)28-24(34-16(2)36)14-12-22-26(28)32(40)20-10-6-4-8-18(20)30(22)38/h3-14H,1-2H3,(H,33,35)(H,34,36)
InChIKey
GDFOHGQLIJYMJE-UHFFFAOYSA-N
Compound name
N-[1-(2-acetamido-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracen-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.13214 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.13942 222.9
[M+Na]+ 551.12136 229.8
[M-H]- 527.12486 232.2
[M+NH4]+ 546.16596 230.5
[M+K]+ 567.09530 225.0
[M+H-H2O]+ 511.12940 210.6
[M+HCOO]- 573.13034 236.9
[M+CH3COO]- 587.14599 229.6
[M+Na-2H]- 549.10681 224.2
[M]+ 528.13159 224.5
[M]- 528.13269 224.5
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.