CID 515709

17355-18-9

Structural Information

Molecular Formula
C18H20N2O4
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)N
InChI
InChI=1S/C18H20N2O4/c19-15(10-12-4-2-1-3-5-12)17(22)20-16(18(23)24)11-13-6-8-14(21)9-7-13/h1-9,15-16,21H,10-11,19H2,(H,20,22)(H,23,24)/t15-,16-/m0/s1
InChIKey
FSXRLASFHBWESK-HOTGVXAUSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

6280
Patents

328.1423 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.149576 177.4
[M+Na]+ 351.131518 179.5
[M-H]- 327.135024 180.2
[M+NH4]+ 346.176123 188.0
[M+K]+ 367.105458 176.4
[M+H-H2O]+ 311.139560 169.0
[M+HCOO]- 373.140501 196.0
[M+CH3COO]- 387.156151 209.9
[M+Na-2H]- 349.116966 176.7
[M]+ 328.14175142 173.8
[M]- 328.14284858 173.8
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