CID 54758621

Agarotriose

Structural Information

Molecular Formula
C18H30O15
SMILES
C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O)CO)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C18H30O15/c19-1-4-7(21)9(23)10(24)17(30-4)32-13-6-3-28-15(13)12(26)18(31-6)33-14-8(22)5(2-20)29-16(27)11(14)25/h4-27H,1-3H2/t4-,5-,6+,7+,8+,9+,10-,11-,12+,13-,14+,15+,16-,17+,18+/m1/s1
InChIKey
VPMAFOPPEUEPNR-YFARQLEDSA-N
Compound name
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-4-[[(1S,3S,4S,5S,8R)-4-hydroxy-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxane-2,3,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

486.15848 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.16576 213.6
[M+Na]+ 509.14770 213.1
[M+NH4]+ 504.19230 212.1
[M+K]+ 525.12164 219.0
[M-H]- 485.15120 204.8
[M+Na-2H]- 507.13315 226.6
[M]+ 486.15793 209.9
[M]- 486.15903 209.9
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

patents stripe