CID 157010298

Hmboa dihexose

Structural Information

Molecular Formula
C27H39NO20
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)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C27H39NO20/c1-41-8-2-3-9-10(4-8)42-27(23(39)28(9)40)48-26-20(38)22(15(33)12(6-30)44-26)47-25-19(37)17(35)21(13(7-31)45-25)46-24-18(36)16(34)14(32)11(5-29)43-24/h2-4,11-22,24-27,29-38,40H,5-7H2,1H3/t11?,12-,13?,14?,15-,16?,17?,18?,19?,20-,21?,22+,24?,25?,26+,27-/m1/s1
InChIKey
HZZBJPDCIZYCHA-GOEQCPIOSA-N
Compound name
(2R)-2-[(2S,3R,4S,5R,6R)-4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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

697.20654 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.21382 246.5
[M+Na]+ 720.19576 246.4
[M+NH4]+ 715.24036 246.1
[M+K]+ 736.16970 253.4
[M-H]- 696.19926 239.6
[M+Na-2H]- 718.18121 266.6
[M]+ 697.20599 244.3
[M]- 697.20709 244.3
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.