CID 56927980

Gal-glcnac(s)-gal-glcnac(s)-gal

Structural Information

Molecular Formula
C34H58N2O31S2
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O
InChI
InChI=1S/C34H58N2O31S2/c1-8(40)35-15-20(45)26(13(6-57-68(52)53)62-31(15)66-28-18(43)11(4-38)59-30(51)24(28)49)65-34-25(50)29(19(44)12(5-39)61-34)67-32-16(36-9(2)41)21(46)27(14(63-32)7-58-69(54,55)56)64-33-23(48)22(47)17(42)10(3-37)60-33/h10-34,37-39,42-51H,3-7H2,1-2H3,(H,35,40)(H,36,41)(H,52,53)(H,54,55,56)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30?,31+,32+,33+,34+/m1/s1
InChIKey
DMEDGGLTJHWJBH-OVYIXGPZSA-N
Compound name
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(sulfinooxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1054.2465 Da
Monoisotopic Mass

-10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.2538 305.0
[M+Na]+ 1077.2357 304.4
[M-H]- 1053.2392 305.7
[M+NH4]+ 1072.2803 306.2
[M+K]+ 1093.2097 304.7
[M+H-H2O]+ 1037.2438 306.7
[M+HCOO]- 1099.2447 306.3
[M+CH3COO]- 1113.2604 308.4
[M+Na-2H]- 1075.2212 336.9
[M]+ 1054.2460 307.8
[M]- 1054.2470 307.8
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

No patent data available for this compound.