CID 134906

H-phe-trp-oh

Structural Information

Molecular Formula
C20H21N3O3
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)N
InChI
InChI=1S/C20H21N3O3/c21-16(10-13-6-2-1-3-7-13)19(24)23-18(20(25)26)11-14-12-22-17-9-5-4-8-15(14)17/h1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26)/t16-,18-/m0/s1
InChIKey
JMCOUWKXLXDERB-WMZOPIPTSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

2551
Patents

351.1583 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.16558 183.4
[M+Na]+ 374.14752 192.2
[M+NH4]+ 369.19212 188.5
[M+K]+ 390.12146 189.6
[M-H]- 350.15102 185.4
[M+Na-2H]- 372.13297 188.1
[M]+ 351.15775 184.7
[M]- 351.15885 184.7
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