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 244.6
[M+Na]+ 720.19576 243.7
[M-H]- 696.19926 236.2
[M+NH4]+ 715.24036 243.4
[M+K]+ 736.16970 242.9
[M+H-H2O]+ 680.20380 241.5
[M+HCOO]- 742.20474 245.2
[M+CH3COO]- 756.22039 249.1
[M+Na-2H]- 718.18121 266.7
[M]+ 697.20599 243.4
[M]- 697.20709 243.4
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.