CID 333329

52885-18-4

Structural Information

Molecular Formula
C20H22N2O7
SMILES
C1=CC=C(C=C1)COC(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O
InChI
InChI=1S/C20H22N2O7/c23-11-17(22-20(28)29-12-14-4-2-1-3-5-14)18(25)21-16(19(26)27)10-13-6-8-15(24)9-7-13/h1-9,16-17,23-24H,10-12H2,(H,21,25)(H,22,28)(H,26,27)
InChIKey
GXKYITDLDSANPE-UHFFFAOYSA-N
Compound name
3-(4-hydroxyphenyl)-2-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

402.1427 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.14998 193.1
[M+Na]+ 425.13192 198.7
[M+NH4]+ 420.17652 194.9
[M+K]+ 441.10586 197.4
[M-H]- 401.13542 192.5
[M+Na-2H]- 423.11737 195.4
[M]+ 402.14215 192.8
[M]- 402.14325 192.8
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

patents stripe