CID 6993090

2577-40-4

Structural Information

Molecular Formula
C18H20N2O3
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)N
InChI
InChI=1S/C18H20N2O3/c19-15(11-13-7-3-1-4-8-13)17(21)20-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,20,21)(H,22,23)/t15-,16-/m0/s1
InChIKey
GKZIWHRNKRBEOH-HOTGVXAUSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

247
References

6536
Patents

312.1474 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.15468 174.8
[M+Na]+ 335.13662 176.6
[M-H]- 311.14012 178.6
[M+NH4]+ 330.18122 186.5
[M+K]+ 351.11056 173.4
[M+H-H2O]+ 295.14466 166.2
[M+HCOO]- 357.14560 194.7
[M+CH3COO]- 371.16125 208.5
[M+Na-2H]- 333.12207 175.2
[M]+ 312.14685 171.2
[M]- 312.14795 171.2
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