CID 157010297

Diboa dihexose

Structural Information

Molecular Formula
C21H29NO15
SMILES
COC1=CC2=C(C=C1)N(C(=O)[C@H](O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
InChI
InChI=1S/C21H29NO15/c1-32-7-2-3-8-9(4-7)33-21(18(30)22(8)31)37-20-16(29)17(13(26)11(6-24)35-20)36-19-15(28)14(27)12(25)10(5-23)34-19/h2-4,10-17,19-21,23-29,31H,5-6H2,1H3/t10?,11-,12?,13-,14?,15?,16-,17+,19?,20+,21-/m1/s1
InChIKey
MPXXIXSHUUWHJH-ZPHUSMHHSA-N
Compound name
(2R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-7-methoxy-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.15375 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.16103 220.1
[M+Na]+ 558.14297 220.2
[M-H]- 534.14647 211.2
[M+NH4]+ 553.18757 218.9
[M+K]+ 574.11691 217.9
[M+H-H2O]+ 518.15101 213.0
[M+HCOO]- 580.15195 221.3
[M+CH3COO]- 594.16760 242.8
[M+Na-2H]- 556.12842 239.5
[M]+ 535.15320 219.5
[M]- 535.15430 219.5
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.