CID 643988

6'-sialyllactosamine

Structural Information

Molecular Formula
C23H40N2O18
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]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)N)O)O)O)O)O
InChI
InChI=1S/C23H40N2O18/c1-7(29)25-13-9(30)2-23(22(38)39,43-20(13)15(34)10(31)4-27)40-6-12-16(35)17(36)18(37)21(41-12)42-19(11(32)5-28)14(33)8(24)3-26/h3,8-21,27-28,30-37H,2,4-6,24H2,1H3,(H,25,29)(H,38,39)/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,23+/m0/s1
InChIKey
KNCBIECJUBQYDY-GIGDJUIZSA-N
Compound name
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

57
Patents

632.2276 Da
Monoisotopic Mass

-10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.23488 229.7
[M+Na]+ 655.21682 225.6
[M-H]- 631.22032 228.1
[M+NH4]+ 650.26142 229.3
[M+K]+ 671.19076 225.7
[M+H-H2O]+ 615.22486 217.4
[M+HCOO]- 677.22580 231.2
[M+CH3COO]- 691.24145 235.3
[M+Na-2H]- 653.20227 259.8
[M]+ 632.22705 237.9
[M]- 632.22815 237.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe