CID 25774975

Lignicol

Structural Information

Molecular Formula

C₁₁H₁₂O₆

SMILES

C[C@@H]1[C@H](C2=CC(=C(C(=C2C(=O)O1)O)OC)O)O

InChI

InChI=1S/C11H12O6/c1-4-8(13)5-3-6(12)10(16-2)9(14)7(5)11(15)17-4/h3-4,8,12-14H,1-2H3/t4-,8-/m1/s1

InChIKey

ZLLQQKITWRWKTD-SPGJFGJESA-N

Compound name

(3R,4S)-4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 4
Patents: 240.06339 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	241.070666	147.2
[M+Na]+	263.052608	157.1
[M-H]-	239.056114	149.6
[M+NH4]+	258.097213	163.5
[M+K]+	279.026548	155.9
[M+H-H2O]+	223.060650	142.1
[M+HCOO]-	285.061591	163.8
[M+CH3COO]-	299.077241	187.9
[M+Na-2H]-	261.038056	151.4
[M]+	240.06284142	149.4
[M]-	240.06393858	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe