CID 131751186

Moringyne

Structural Information

Molecular Formula

C₁₅H₂₀O₇

SMILES

CC1=C(C(=CC=C1)C)C(=O)OC2C(C(C(C(O2)CO)O)O)O

InChI

InChI=1S/C15H20O7/c1-7-4-3-5-8(2)10(7)14(20)22-15-13(19)12(18)11(17)9(6-16)21-15/h3-5,9,11-13,15-19H,6H2,1-2H3

InChIKey

QQHRYSLWMCEKRX-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6-dimethylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 312.1209 Da
Monoisotopic Mass: 0.4
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]+	313.128176	169.7
[M+Na]+	335.110118	175.8
[M-H]-	311.113624	172.1
[M+NH4]+	330.154723	180.7
[M+K]+	351.084058	174.6
[M+H-H2O]+	295.118160	163.2
[M+HCOO]-	357.119101	182.8
[M+CH3COO]-	371.134751	199.2
[M+Na-2H]-	333.095566	168.4
[M]+	312.12035142	169.4
[M]-	312.12144858	169.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe