CID 42607794

Crombenin

Structural Information

Molecular Formula
C16H12O8
SMILES
C1C2=CC(=C(C=C2C(C3(O1)C(=O)C4=C(C=C(C=C4O3)O)O)O)O)O
InChI
InChI=1S/C16H12O8/c17-7-2-11(20)13-12(3-7)24-16(15(13)22)14(21)8-4-10(19)9(18)1-6(8)5-23-16/h1-4,14,17-21H,5H2
InChIKey
AZXDUXHNBXWISJ-UHFFFAOYSA-N
Compound name
4,4',6,6',7-pentahydroxyspiro[1,4-dihydroisochromene-3,2'-1-benzofuran]-3'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.05322 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.06050 168.5
[M+Na]+ 355.04244 178.9
[M-H]- 331.04594 172.6
[M+NH4]+ 350.08704 183.0
[M+K]+ 371.01638 176.9
[M+H-H2O]+ 315.05048 163.9
[M+HCOO]- 377.05142 179.8
[M+CH3COO]- 391.06707 179.4
[M+Na-2H]- 353.02789 173.5
[M]+ 332.05267 170.1
[M]- 332.05377 170.1
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.