CID 70680274

Beta-d-glcpnac-(1->3)-[beta-d-glcpnac-(1->6)]-beta-d-galp-(1->4)-beta-d-glcpnac

Structural Information

Molecular Formula
C30H51N3O21
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O)O
InChI
InChI=1S/C30H51N3O21/c1-8(37)31-15-23(45)25(13(6-36)49-27(15)47)53-30-24(46)26(54-29-17(33-10(3)39)22(44)19(41)12(5-35)51-29)20(42)14(52-30)7-48-28-16(32-9(2)38)21(43)18(40)11(4-34)50-28/h11-30,34-36,40-47H,4-7H2,1-3H3,(H,31,37)(H,32,38)(H,33,39)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26+,27-,28-,29+,30+/m1/s1
InChIKey
NTQYKWMQLCGKKJ-OVCREZTJSA-N
Compound name
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

789.3015 Da
Monoisotopic Mass

-8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.30878 270.5
[M+Na]+ 812.29072 266.4
[M-H]- 788.29422 266.0
[M+NH4]+ 807.33532 269.6
[M+K]+ 828.26466 270.1
[M+H-H2O]+ 772.29876 265.9
[M+HCOO]- 834.29970 270.6
[M+CH3COO]- 848.31535 273.8
[M+Na-2H]- 810.27617 303.2
[M]+ 789.30095 272.1
[M]- 789.30205 272.1
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.