CID 4641266

Glcnac-b-1,3-galnac-a-pnp

Structural Information

Molecular Formula
C22H31N3O13
SMILES
CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)CO)OC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)C)CO)O)O
InChI
InChI=1S/C22H31N3O13/c1-9(28)23-15-19(32)17(30)13(7-26)36-21(15)38-20-16(24-10(2)29)22(37-14(8-27)18(20)31)35-12-5-3-11(4-6-12)25(33)34/h3-6,13-22,26-27,30-32H,7-8H2,1-2H3,(H,23,28)(H,24,29)
InChIKey
HXQAUFSCNOLKJP-UHFFFAOYSA-N
Compound name
N-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

545.18567 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.19295 221.5
[M+Na]+ 568.17489 222.6
[M+NH4]+ 563.21949 222.5
[M+K]+ 584.14883 224.0
[M-H]- 544.17839 215.3
[M+Na-2H]- 566.16034 242.2
[M]+ 545.18512 220.4
[M]- 545.18622 220.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.