CID 25201130

4,7-dimethoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one

Structural Information

Molecular Formula
C16H21NO10
SMILES
COC1=CC2=C(C=C1)N(C(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O)OC
InChI
InChI=1S/C16H21NO10/c1-23-7-3-4-8-9(5-7)25-16(14(22)17(8)24-2)27-15-13(21)12(20)11(19)10(6-18)26-15/h3-5,10-13,15-16,18-21H,6H2,1-2H3
InChIKey
UOASSFRPBORTCT-UHFFFAOYSA-N
Compound name
4,7-dimethoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

14
Patents

387.11655 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.123826 185.1
[M+Na]+ 410.105768 191.1
[M-H]- 386.109274 187.6
[M+NH4]+ 405.150373 191.0
[M+K]+ 426.079708 192.3
[M+H-H2O]+ 370.113810 176.7
[M+HCOO]- 432.114751 193.6
[M+CH3COO]- 446.130401 214.8
[M+Na-2H]- 408.091216 185.7
[M]+ 387.11600142 188.4
[M]- 387.11709858 188.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.