CID 361275

Nsc624218

Structural Information

Molecular Formula
C22H14O8
SMILES
CC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C3=CC(=O)C4=C(C=CC(=C4C3=O)O)O
InChI
InChI=1S/C22H14O8/c1-8(9-6-15(27)17-11(23)2-4-13(25)19(17)21(9)29)10-7-16(28)18-12(24)3-5-14(26)20(18)22(10)30/h2-8,23-26H,1H3
InChIKey
YGDADYNEVZLQPC-UHFFFAOYSA-N
Compound name
2-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)ethyl]-5,8-dihydroxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.06888 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.07616 188.6
[M+Na]+ 429.05810 198.1
[M-H]- 405.06160 193.2
[M+NH4]+ 424.10270 198.8
[M+K]+ 445.03204 194.1
[M+H-H2O]+ 389.06614 180.9
[M+HCOO]- 451.06708 201.0
[M+CH3COO]- 465.08273 223.1
[M+Na-2H]- 427.04355 187.9
[M]+ 406.06833 190.1
[M]- 406.06943 190.1
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.