CID 85516

16618-09-0

Structural Information

Molecular Formula
C23H18N2O7
SMILES
CCOC(=O)OC1=CC=C(C=C1)C2=CC(=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)N)N
InChI
InChI=1S/C23H18N2O7/c1-2-31-23(30)32-11-5-3-10(4-6-11)12-9-14(25)17-19(20(12)27)22(29)16-13(24)7-8-15(26)18(16)21(17)28/h3-9,26-27H,2,24-25H2,1H3
InChIKey
YVTLJQCBKZMKOJ-UHFFFAOYSA-N
Compound name
[4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)phenyl] ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.1114 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.11868 200.5
[M+Na]+ 457.10062 209.0
[M-H]- 433.10412 206.5
[M+NH4]+ 452.14522 209.9
[M+K]+ 473.07456 205.5
[M+H-H2O]+ 417.10866 191.4
[M+HCOO]- 479.10960 217.5
[M+CH3COO]- 493.12525 235.2
[M+Na-2H]- 455.08607 200.6
[M]+ 434.11085 202.6
[M]- 434.11195 202.6
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.