CID 131751403

Bisnorbadioquinone a

Structural Information

Molecular Formula
C34H18O14
SMILES
C1=CC(=CC=C1/C(=C/2\C(=C(C(=O)O2)C3=CC4=C(C=C3)C(=O)C(=O)C=C4C5=C(/C(=C(/C6=CC=C(C=C6)O)\C(=O)O)/OC5=O)O)O)/C(=O)O)O
InChI
InChI=1S/C34H18O14/c35-16-6-1-13(2-7-16)23(31(41)42)29-27(39)22(33(45)47-29)15-5-10-18-19(11-15)20(12-21(37)26(18)38)25-28(40)30(48-34(25)46)24(32(43)44)14-3-8-17(36)9-4-14/h1-12,35-36,39-40H,(H,41,42)(H,43,44)/b29-23-,30-24+
InChIKey
DPDCZWLANAIGKX-UEUMJKGWSA-N
Compound name
(2Z)-2-[4-[8-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-5,6-dioxonaphthalen-2-yl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

650.06964 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.07692 242.3
[M+Na]+ 673.05886 246.1
[M+NH4]+ 668.10346 244.6
[M+K]+ 689.03280 248.9
[M-H]- 649.06236 239.0
[M+Na-2H]- 671.04431 258.6
[M]+ 650.06909 242.8
[M]- 650.07019 242.8
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.