CID 118888

Einecs 252-801-1

Structural Information

Molecular Formula
C28H17N3O4
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=NC4=CC=CC5=C(C6=C(C=CC=C6N)C(=C54)O)O)C=CC3=N
InChI
InChI=1S/C28H17N3O4/c29-17-9-3-7-15-21(17)27(34)16-8-4-10-19(22(16)28(15)35)31-20-12-11-18(30)23-24(20)26(33)14-6-2-1-5-13(14)25(23)32/h1-12,30,34-35H,29H2
InChIKey
UVZWFBKBWMBJSA-UHFFFAOYSA-N
Compound name
1-(5-amino-9,10-dihydroxyanthracen-1-yl)imino-4-iminoanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.12192 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.12920 208.1
[M+Na]+ 482.11114 220.5
[M-H]- 458.11464 218.3
[M+NH4]+ 477.15574 218.7
[M+K]+ 498.08508 213.2
[M+H-H2O]+ 442.11918 196.5
[M+HCOO]- 504.12012 229.5
[M+CH3COO]- 518.13577 217.6
[M+Na-2H]- 480.09659 215.8
[M]+ 459.12137 211.2
[M]- 459.12247 211.2
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.