CID 157010030

5-chloro-2-hydroxy-7-methoxy-2h-1,4-benzoxazin-3(4h)-one beta-d-glucopyranoside

Structural Information

Molecular Formula
C15H18ClNO9
SMILES
COC1=CC2=C(C(=C1)Cl)NC(=O)C(O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C15H18ClNO9/c1-23-5-2-6(16)9-7(3-5)24-15(13(22)17-9)26-14-12(21)11(20)10(19)8(4-18)25-14/h2-3,8,10-12,14-15,18-21H,4H2,1H3,(H,17,22)/t8-,10-,11+,12-,14+,15?/m1/s1
InChIKey
KBVVPFFIPFKXPL-BOBQXRSHSA-N
Compound name
5-chloro-7-methoxy-2-[(2S,3R,4S,5S,6R)-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

391.06702 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.07430 183.6
[M+Na]+ 414.05624 190.7
[M-H]- 390.05974 185.1
[M+NH4]+ 409.10084 189.9
[M+K]+ 430.03018 189.2
[M+H-H2O]+ 374.06428 177.0
[M+HCOO]- 436.06522 186.5
[M+CH3COO]- 450.08087 211.1
[M+Na-2H]- 412.04169 183.8
[M]+ 391.06647 185.7
[M]- 391.06757 185.7
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.