CID 3070195

Brn 4269555

Structural Information

Molecular Formula
C19H21NO5
SMILES
COC1=CC=C(C=C1)C(=O)CCN[C@@H](CC2=CC=C(C=C2)O)C(=O)O
InChI
InChI=1S/C19H21NO5/c1-25-16-8-4-14(5-9-16)18(22)10-11-20-17(19(23)24)12-13-2-6-15(21)7-3-13/h2-9,17,20-21H,10-12H2,1H3,(H,23,24)/t17-/m0/s1
InChIKey
BANWCPLLHOBQLY-KRWDZBQOSA-N
Compound name
(2S)-3-(4-hydroxyphenyl)-2-[[3-(4-methoxyphenyl)-3-oxopropyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.14197 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.14925 180.2
[M+Na]+ 366.13119 183.7
[M-H]- 342.13469 183.6
[M+NH4]+ 361.17579 191.0
[M+K]+ 382.10513 180.7
[M+H-H2O]+ 326.13923 171.8
[M+HCOO]- 388.14017 199.2
[M+CH3COO]- 402.15582 211.1
[M+Na-2H]- 364.11664 180.2
[M]+ 343.14142 181.2
[M]- 343.14252 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.