CID 363405

Nsc628309

Structural Information

Molecular Formula
C22H20O8
SMILES
CCOC(=O)CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CC(=O)OCC)O)O
InChI
InChI=1S/C22H20O8/c1-3-29-15(23)9-11-5-7-13-17(19(11)25)22(28)18-14(21(13)27)8-6-12(20(18)26)10-16(24)30-4-2/h5-8,25-26H,3-4,9-10H2,1-2H3
InChIKey
YKHREYGYRHYQQG-UHFFFAOYSA-N
Compound name
ethyl 2-[7-(2-ethoxy-2-oxoethyl)-1,8-dihydroxy-9,10-dioxoanthracen-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.1158 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.12308 190.9
[M+Na]+ 435.10502 198.6
[M-H]- 411.10852 193.8
[M+NH4]+ 430.14962 202.3
[M+K]+ 451.07896 196.0
[M+H-H2O]+ 395.11306 183.4
[M+HCOO]- 457.11400 205.8
[M+CH3COO]- 471.12965 225.0
[M+Na-2H]- 433.09047 190.6
[M]+ 412.11525 197.8
[M]- 412.11635 197.8
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.