CID 173089

Einecs 272-452-9

Structural Information

Molecular Formula
C44H24N4O8
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)C(=O)NC4=CC=CC5=C4C(=O)C6=C(C5=O)C(=CC=C6)NC(=O)C7=C(C8=C(C=C7)C(=O)C9=CC=CC=C9C8=O)N)N
InChI
InChI=1S/C44H24N4O8/c45-35-27(17-15-25-33(35)39(51)21-9-3-1-7-19(21)37(25)49)43(55)47-29-13-5-11-23-31(29)41(53)24-12-6-14-30(32(24)42(23)54)48-44(56)28-18-16-26-34(36(28)46)40(52)22-10-4-2-8-20(22)38(26)50/h1-18H,45-46H2,(H,47,55)(H,48,56)
InChIKey
CDUBTZSRLPGVRQ-UHFFFAOYSA-N
Compound name
1-amino-N-[5-[(1-amino-9,10-dioxoanthracene-2-carbonyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

736.1594 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.16668 264.5
[M+Na]+ 759.14862 273.3
[M-H]- 735.15212 265.9
[M+NH4]+ 754.19322 269.5
[M+K]+ 775.12256 265.6
[M+H-H2O]+ 719.15666 249.6
[M+HCOO]- 781.15760 270.7
[M+CH3COO]- 795.17325 273.7
[M+Na-2H]- 757.13407 289.7
[M]+ 736.15885 301.6
[M]- 736.15995 301.6
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.