CID 56927983

Beta-d-galp-(1->4)-beta-d-glcpnac6s-(1->3)-d-galp

Structural Information

Molecular Formula
C20H35NO19S
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C20H35NO19S/c1-5(24)21-9-12(27)16(39-20-14(29)13(28)10(25)6(2-22)37-20)8(4-35-41(32,33)34)38-19(9)40-17-11(26)7(3-23)36-18(31)15(17)30/h6-20,22-23,25-31H,2-4H2,1H3,(H,21,24)(H,32,33,34)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19+,20+/m1/s1
InChIKey
VFAZNUKPHBTWMU-DYAHILLTSA-N
Compound name
[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

625.1524 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.159676 230.4
[M+Na]+ 648.141618 230.1
[M-H]- 624.145124 224.6
[M+NH4]+ 643.186223 230.1
[M+K]+ 664.115558 229.5
[M+H-H2O]+ 608.149660 224.8
[M+HCOO]- 670.150601 232.1
[M+CH3COO]- 684.166251 236.3
[M+Na-2H]- 646.127066 255.2
[M]+ 625.15185142 231.0
[M]- 625.15294858 231.0
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

No patent data available for this compound.