CID 4176536

23018-09-9

Structural Information

Molecular Formula
C20H22N2O6
SMILES
CC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C20H22N2O6/c1-13(19(25)26)21-18(24)17(11-14-7-9-16(23)10-8-14)22-20(27)28-12-15-5-3-2-4-6-15/h2-10,13,17,23H,11-12H2,1H3,(H,21,24)(H,22,27)(H,25,26)
InChIKey
LKRYTYVDKGHSPS-UHFFFAOYSA-N
Compound name
2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

386.1478 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.15508 190.4
[M+Na]+ 409.13702 197.2
[M+NH4]+ 404.18162 193.2
[M+K]+ 425.11096 194.9
[M-H]- 385.14052 190.9
[M+Na-2H]- 407.12247 193.7
[M]+ 386.14725 190.8
[M]- 386.14835 190.8
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