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 221.1
[M+Na]+ 558.14297 221.2
[M+NH4]+ 553.18757 220.3
[M+K]+ 574.11691 226.6
[M-H]- 534.14647 213.3
[M+Na-2H]- 556.12842 237.9
[M]+ 535.15320 218.1
[M]- 535.15430 218.1
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.