CID 9841972

Sb-206606

Structural Information

Molecular Formula
C19H22ClNO4
SMILES
C[C@H](CC1=CC=C(C=C1)OCC(=O)O)NC[C@@H](C2=CC(=CC=C2)Cl)O
InChI
InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1
InChIKey
ZGGNJJJYUVRADP-ACJLOTCBSA-N
Compound name
2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

309
References

1681
Patents

363.12375 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.13103 183.6
[M+Na]+ 386.11297 188.0
[M-H]- 362.11647 187.1
[M+NH4]+ 381.15757 194.9
[M+K]+ 402.08691 183.0
[M+H-H2O]+ 346.12101 176.4
[M+HCOO]- 408.12195 198.0
[M+CH3COO]- 422.13760 213.1
[M+Na-2H]- 384.09842 183.3
[M]+ 363.12320 186.4
[M]- 363.12430 186.4
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