CID 25201130

Hdmboa-glc

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

16
Patents

387.11655 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.12383 185.1
[M+Na]+ 410.10577 191.1
[M-H]- 386.10927 187.6
[M+NH4]+ 405.15037 191.0
[M+K]+ 426.07971 192.3
[M+H-H2O]+ 370.11381 176.7
[M+HCOO]- 432.11475 193.6
[M+CH3COO]- 446.13040 214.8
[M+Na-2H]- 408.09122 185.7
[M]+ 387.11600 188.4
[M]- 387.11710 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

literature stripe

Patent stripe

patents stripe