CID 14647417

Alpha2,3-sialyl lnnt

Structural Information

Molecular Formula
C37H62N2O29
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)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)CO)CO)O)O
InChI
InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-29(17)19(49)12(48)4-40)68-31-21(51)14(6-42)62-35(26(31)56)64-27-16(8-44)63-33(18(22(27)52)39-10(2)46)66-30-20(50)13(5-41)61-34(25(30)55)65-28-15(7-43)60-32(57)24(54)23(28)53/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32?,33-,34-,35-,37-/m0/s1
InChIKey
JJDJLGKBNIXJPW-UWQVXSKMSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

998.3438 Da
Monoisotopic Mass

-10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.351076 299.1
[M+Na]+ 1021.333018 294.5
[M-H]- 997.336524 298.7
[M+NH4]+ 1016.377623 298.6
[M+K]+ 1037.306958 297.4
[M+H-H2O]+ 981.341060 297.5
[M+HCOO]- 1043.342001 298.9
[M+CH3COO]- 1057.357651 301.2
[M+Na-2H]- 1019.318466 333.0
[M]+ 998.34325142 295.9
[M]- 998.34434858 295.9
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