CID 643990

Sialyl lewis x

Structural Information

Molecular Formula
C31H52N2O23
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@@H](CO)O)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/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)53-24(12(5-34)32-10(2)38)25(15(42)7-36)54-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1
InChIKey
LAQPKDLYOBZWBT-NYLDSJSYSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-5-acetamido-1,2-dihydroxy-6-oxo-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-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

1058
References

12453
Patents

820.2961 Da
Monoisotopic Mass

-8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.303376 268.0
[M+Na]+ 843.285318 261.9
[M-H]- 819.288824 268.5
[M+NH4]+ 838.329923 267.3
[M+K]+ 859.259258 262.5
[M+H-H2O]+ 803.293360 257.9
[M+HCOO]- 865.294301 268.3
[M+CH3COO]- 879.309951 271.4
[M+Na-2H]- 841.270766 300.4
[M]+ 820.29555142 272.9
[M]- 820.29664858 272.9
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

No patent data available for this compound.