CID 1549486

Ac-phe-phe-oh

Structural Information

Molecular Formula
C20H22N2O4
SMILES
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C20H22N2O4/c1-14(23)21-17(12-15-8-4-2-5-9-15)19(24)22-18(20(25)26)13-16-10-6-3-7-11-16/h2-11,17-18H,12-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t17-,18-/m0/s1
InChIKey
RXVJYWBNKIQSSP-ROUUACIJSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

354.15796 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.165236 185.3
[M+Na]+ 377.147178 186.1
[M-H]- 353.150684 189.3
[M+NH4]+ 372.191783 195.3
[M+K]+ 393.121118 183.6
[M+H-H2O]+ 337.155220 176.2
[M+HCOO]- 399.156161 204.5
[M+CH3COO]- 413.171811 216.7
[M+Na-2H]- 375.132626 184.6
[M]+ 354.15741142 183.4
[M]- 354.15850858 183.4
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