CID 9798256

Kul-7211

Structural Information

Molecular Formula
C19H23NO5
SMILES
C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)OCC(=O)O
InChI
InChI=1S/C19H23NO5/c1-13(19(24)15-4-6-16(21)7-5-15)20-11-10-14-2-8-17(9-3-14)25-12-18(22)23/h2-9,13,19-21,24H,10-12H2,1H3,(H,22,23)/t13-,19-/m0/s1
InChIKey
KKXPBQQLKHBRDA-DJJJIMSYSA-N
Compound name
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

353
Patents

345.15762 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.16490 182.7
[M+Na]+ 368.14684 191.9
[M+NH4]+ 363.19144 187.3
[M+K]+ 384.12078 187.8
[M-H]- 344.15034 184.0
[M+Na-2H]- 366.13229 187.0
[M]+ 345.15707 184.0
[M]- 345.15817 184.0
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

patents stripe