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

278
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 181.4
[M+Na]+ 368.14684 184.1
[M-H]- 344.15034 183.4
[M+NH4]+ 363.19144 191.5
[M+K]+ 384.12078 181.0
[M+H-H2O]+ 328.15488 173.1
[M+HCOO]- 390.15582 198.7
[M+CH3COO]- 404.17147 209.6
[M+Na-2H]- 366.13229 180.9
[M]+ 345.15707 181.2
[M]- 345.15817 181.2
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