CID 13783081

Wy dipeptide

Structural Information

Molecular Formula
C20H21N3O4
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)N
InChI
InChI=1S/C20H21N3O4/c21-16(10-13-11-22-17-4-2-1-3-15(13)17)19(25)23-18(20(26)27)9-12-5-7-14(24)8-6-12/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)
InChIKey
TYYLDKGBCJGJGW-UHFFFAOYSA-N
Compound name
2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

50031
Patents

367.1532 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.16048 186.5
[M+Na]+ 390.14242 194.6
[M+NH4]+ 385.18702 190.6
[M+K]+ 406.11636 193.1
[M-H]- 366.14592 187.6
[M+Na-2H]- 388.12787 189.9
[M]+ 367.15265 187.3
[M]- 367.15375 187.3
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