CID 42607790

Nigrescin

Structural Information

Molecular Formula
C15H12O7
SMILES
C1=CC(=C(C=C1CC2(C(=O)C3=C(O2)C(=C(C=C3)O)O)O)O)O
InChI
InChI=1S/C15H12O7/c16-9-3-1-7(5-11(9)18)6-15(21)14(20)8-2-4-10(17)12(19)13(8)22-15/h1-5,16-19,21H,6H2
InChIKey
LZJRSQAXVZJLOF-UHFFFAOYSA-N
Compound name
2-[(3,4-dihydroxyphenyl)methyl]-2,6,7-trihydroxy-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

304.0583 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.06558 163.2
[M+Na]+ 327.04752 173.3
[M-H]- 303.05102 166.8
[M+NH4]+ 322.09212 178.8
[M+K]+ 343.02146 170.1
[M+H-H2O]+ 287.05556 158.6
[M+HCOO]- 349.05650 179.2
[M+CH3COO]- 363.07215 193.3
[M+Na-2H]- 325.03297 166.9
[M]+ 304.05775 164.9
[M]- 304.05885 164.9
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

patents stripe