CID 6851239

7801-35-6

Structural Information

Molecular Formula
C19H20N2O6
SMILES
C1=CC=C(C=C1)COC(=O)NCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O
InChI
InChI=1S/C19H20N2O6/c22-15-8-6-13(7-9-15)10-16(18(24)25)21-17(23)11-20-19(26)27-12-14-4-2-1-3-5-14/h1-9,16,22H,10-12H2,(H,20,26)(H,21,23)(H,24,25)/t16-/m0/s1
InChIKey
YYPNBRMRXNXSDE-INIZCTEOSA-N
Compound name
(2S)-3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

372.13214 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.13942 185.4
[M+Na]+ 395.12136 187.0
[M-H]- 371.12486 188.5
[M+NH4]+ 390.16596 194.2
[M+K]+ 411.09530 185.0
[M+H-H2O]+ 355.12940 176.3
[M+HCOO]- 417.13034 204.8
[M+CH3COO]- 431.14599 215.8
[M+Na-2H]- 393.10681 185.6
[M]+ 372.13159 185.1
[M]- 372.13269 185.1
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