CID 202592

2-[6-[2,3-dihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C26H45NO18
SMILES
C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)CO
InChI
InChI=1S/C26H45NO18/c28-3-7-1-9(14(33)17(36)13(7)32)27-10-2-8(4-29)23(19(38)15(10)34)44-26-22(41)20(39)24(12(6-31)43-26)45-25-21(40)18(37)16(35)11(5-30)42-25/h1,8-41H,2-6H2
InChIKey
MSZAIRLAOKNKFW-UHFFFAOYSA-N
Compound name
2-[6-[2,3-dihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

659.2637 Da
Monoisotopic Mass

-8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.270976 232.3
[M+Na]+ 682.252918 232.8
[M-H]- 658.256424 225.0
[M+NH4]+ 677.297523 231.7
[M+K]+ 698.226858 233.5
[M+H-H2O]+ 642.260960 224.8
[M+HCOO]- 704.261901 233.6
[M+CH3COO]- 718.277551 237.8
[M+Na-2H]- 680.238366 259.6
[M]+ 659.26315142 230.0
[M]- 659.26424858 230.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe