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]+ 536.161026 220.1
[M+Na]+ 558.142968 220.2
[M-H]- 534.146474 211.2
[M+NH4]+ 553.187573 218.9
[M+K]+ 574.116908 217.9
[M+H-H2O]+ 518.151010 213.0
[M+HCOO]- 580.151951 221.3
[M+CH3COO]- 594.167601 242.8
[M+Na-2H]- 556.128416 239.5
[M]+ 535.15320142 219.5
[M]- 535.15429858 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.