CID 54758642

Agaropentaose

Structural Information

Molecular Formula
C30H48O24
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[C@@H]4[C@@H]5CO[C@H]4[C@@H]([C@@H](O5)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O)CO)O)O)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C30H48O24/c31-1-6-11(34)14(37)15(38)27(47-6)51-20-9-4-44-24(20)19(42)30(50-9)54-23-13(36)8(3-33)48-28(17(23)40)52-21-10-5-45-25(21)18(41)29(49-10)53-22-12(35)7(2-32)46-26(43)16(22)39/h6-43H,1-5H2/t6-,7-,8-,9+,10+,11+,12+,13+,14+,15-,16-,17-,18+,19+,20-,21-,22+,23+,24+,25+,26-,27+,28+,29+,30+/m1/s1
InChIKey
YKYIBFHYGKNHKT-XNHDDFGWSA-N
Compound name
(2R,3R,4S,5S,6R)-4-[[(1S,3S,4S,5S,8R)-8-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-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]oxan-2-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

792.25354 Da
Monoisotopic Mass

-8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.26082 263.8
[M+Na]+ 815.24276 263.4
[M+NH4]+ 810.28736 263.1
[M+K]+ 831.21670 272.0
[M-H]- 791.24626 257.1
[M+Na-2H]- 813.22821 278.9
[M]+ 792.25299 261.6
[M]- 792.25409 261.6
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