CID 139596536

Ns00000766

Structural Information

Molecular Formula
C16H24N2O5
SMILES
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)NCC(=O)O)O
InChI
InChI=1S/C16H24N2O5/c1-11(2)17-8-13(19)10-23-14-5-3-12(4-6-14)7-15(20)18-9-16(21)22/h3-6,11,13,17,19H,7-10H2,1-2H3,(H,18,20)(H,21,22)
InChIKey
PAJQJCXNWZWYCO-UHFFFAOYSA-N
Compound name
2-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.16852 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.175796 177.5
[M+Na]+ 347.157738 179.2
[M-H]- 323.161244 177.3
[M+NH4]+ 342.202343 188.9
[M+K]+ 363.131678 177.9
[M+H-H2O]+ 307.165780 169.7
[M+HCOO]- 369.166721 196.1
[M+CH3COO]- 383.182371 210.5
[M+Na-2H]- 345.143186 176.1
[M]+ 324.16797142 178.1
[M]- 324.16906858 178.1
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.