CID 14605136

Blepharin

Structural Information

Molecular Formula

C₁₄H₁₇NO₈

SMILES

C1=CC=C2C(=C1)NC(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O

InChI

InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20)

InChIKey

PYQSUTLVBSTCSK-UHFFFAOYSA-N

Compound name

2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 24
Patents: 327.09543 Da
Monoisotopic Mass: -1.3
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]+	328.10271	171.9
[M+Na]+	350.08465	177.4
[M-H]-	326.08815	172.8
[M+NH4]+	345.12925	179.4
[M+K]+	366.05859	176.2
[M+H-H2O]+	310.09269	164.2
[M+HCOO]-	372.09363	179.5
[M+CH3COO]-	386.10928	198.8
[M+Na-2H]-	348.07010	173.9
[M]+	327.09488	169.1
[M]-	327.09598	169.1

Literature stripe

literature stripe

Patent stripe

patents stripe