CID 77195087

(r)-2-hydroxy-7,8-dimethoxy-2h-1,4-benzoxazin-3(4h)-one 2-glucoside

Structural Information

Molecular Formula
C16H21NO10
SMILES
COC1=C(C2=C(C=C1)NC(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O)OC
InChI
InChI=1S/C16H21NO10/c1-23-7-4-3-6-12(13(7)24-2)26-16(14(22)17-6)27-15-11(21)10(20)9(19)8(5-18)25-15/h3-4,8-11,15-16,18-21H,5H2,1-2H3,(H,17,22)
InChIKey
VKCKUXJIUMKEJF-UHFFFAOYSA-N
Compound name
7,8-dimethoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.11655 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.12383 185.8
[M+Na]+ 410.10577 191.4
[M-H]- 386.10927 187.0
[M+NH4]+ 405.15037 191.0
[M+K]+ 426.07971 191.8
[M+H-H2O]+ 370.11381 177.6
[M+HCOO]- 432.11475 192.8
[M+CH3COO]- 446.13040 213.1
[M+Na-2H]- 408.09122 186.0
[M]+ 387.11600 187.4
[M]- 387.11710 187.4
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.