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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.10271 172.6
[M+Na]+ 350.08465 181.9
[M+NH4]+ 345.12925 176.4
[M+K]+ 366.05859 180.5
[M-H]- 326.08815 174.3
[M+Na-2H]- 348.07010 171.6
[M]+ 327.09488 173.9
[M]- 327.09598 173.9
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