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 241.8
[M+Na]+ 673.05886 248.1
[M-H]- 649.06236 246.4
[M+NH4]+ 668.10346 246.3
[M+K]+ 689.03280 246.4
[M+H-H2O]+ 633.06690 228.1
[M+HCOO]- 695.06784 247.9
[M+CH3COO]- 709.08349 251.6
[M+Na-2H]- 671.04431 258.5
[M]+ 650.06909 265.0
[M]- 650.07019 265.0
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.