CID 126334

Disialosyl galactosyl globoside

Structural Information

Molecular Formula
C36H59N3O27
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@H]([C@@H]([C@@H]([C@H](C=O)NC(=O)C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O
InChI
InChI=1S/C36H59N3O27/c1-11(44)37-14(6-40)28(25(54)19(51)10-61-35(33(57)58)4-15(47)21(38-12(2)45)29(64-35)23(52)17(49)7-41)63-32-27(56)31(26(55)20(9-43)62-32)66-36(34(59)60)5-16(48)22(39-13(3)46)30(65-36)24(53)18(50)8-42/h6,14-32,41-43,47-56H,4-5,7-10H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)(H,57,58)(H,59,60)/t14-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32-,35+,36-/m0/s1
InChIKey
SKJCZIMWAATHMG-CZYIXMLQSA-N
Compound name
(2R,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5R)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxy-6-oxohexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

117
Patents

965.3336 Da
Monoisotopic Mass

-10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 966.340876 290.2
[M+Na]+ 988.322818 281.0
[M-H]- 964.326324 294.5
[M+NH4]+ 983.367423 289.0
[M+K]+ 1004.296758 281.9
[M+H-H2O]+ 948.330860 277.5
[M+HCOO]- 1010.331801 289.3
[M+CH3COO]- 1024.347451 291.7
[M+Na-2H]- 986.308266 325.4
[M]+ 965.33305142 292.1
[M]- 965.33414858 292.1
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.