CID 169502229

Hydroxylacosamide-glucuronide

Structural Information

Molecular Formula
C19H26N2O10
SMILES
CC(=O)N[C@H](COC)C(=O)NCC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O
InChI
InChI=1S/C19H26N2O10/c1-9(22)21-12(8-29-2)17(26)20-7-10-3-5-11(6-4-10)30-19-15(25)13(23)14(24)16(31-19)18(27)28/h3-6,12-16,19,23-25H,7-8H2,1-2H3,(H,20,26)(H,21,22)(H,27,28)/t12-,13?,14?,15?,16?,19?/m1/s1
InChIKey
XUEKKAQKAVVHNZ-IGMKFADOSA-N
Compound name
6-[4-[[[(2R)-2-acetamido-3-methoxypropanoyl]amino]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

442.15875 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.16603 198.0
[M+Na]+ 465.14797 198.4
[M-H]- 441.15147 199.1
[M+NH4]+ 460.19257 201.7
[M+K]+ 481.12191 200.1
[M+H-H2O]+ 425.15601 189.3
[M+HCOO]- 487.15695 209.7
[M+CH3COO]- 501.17260 230.0
[M+Na-2H]- 463.13342 193.8
[M]+ 442.15820 198.2
[M]- 442.15930 198.2
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.