CID 135411059

Chembl1224083

Structural Information

Molecular Formula
C30H14O8
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)C3=C(C(=O)C4=CC=CC=C4C3=O)O)C5=C(C(=O)C6=CC=CC=C6C5=O)O
InChI
InChI=1S/C30H14O8/c31-23-13-7-1-2-8-14(13)24(32)20(22-26(34)16-10-4-6-12-18(16)28(36)30(22)38)19(23)21-25(33)15-9-3-5-11-17(15)27(35)29(21)37/h1-12,37-38H
InChIKey
XAPDKPXVZVCLPZ-UHFFFAOYSA-N
Compound name
2,3-bis(3-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

502.06888 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.07616 216.7
[M+Na]+ 525.05810 226.4
[M-H]- 501.06160 227.0
[M+NH4]+ 520.10270 223.9
[M+K]+ 541.03204 221.2
[M+H-H2O]+ 485.06614 204.5
[M+HCOO]- 547.06708 229.0
[M+CH3COO]- 561.08273 224.4
[M+Na-2H]- 523.04355 216.2
[M]+ 502.06833 218.0
[M]- 502.06943 218.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.