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 261.3
[M+Na]+ 759.14862 265.4
[M+NH4]+ 754.19322 264.9
[M+K]+ 775.12256 267.6
[M-H]- 735.15212 260.8
[M+Na-2H]- 757.13407 281.3
[M]+ 736.15885 263.4
[M]- 736.15995 263.4
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.