CID 53239800

Fuc(a1-2)gal(b1-4)glcnac

Structural Information

Molecular Formula
C20H35NO15
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O)O)O)O
InChI
InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1
InChIKey
PHTAQVMXYWFMHF-GJGMMKECSA-N
Compound name
N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

453
Patents

529.2007 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.20798 221.4
[M+Na]+ 552.18992 220.3
[M-H]- 528.19342 213.9
[M+NH4]+ 547.23452 220.4
[M+K]+ 568.16386 221.0
[M+H-H2O]+ 512.19796 214.5
[M+HCOO]- 574.19890 222.7
[M+CH3COO]- 588.21455 244.6
[M+Na-2H]- 550.17537 247.3
[M]+ 529.20015 220.8
[M]- 529.20125 220.8
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