CID 14475583

Yw dipeptide

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
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 184.6
[M+Na]+ 390.14242 188.1
[M-H]- 366.14592 186.7
[M+NH4]+ 385.18702 194.7
[M+K]+ 406.11636 183.5
[M+H-H2O]+ 350.15046 176.4
[M+HCOO]- 412.15140 201.7
[M+CH3COO]- 426.16705 215.1
[M+Na-2H]- 388.12787 184.3
[M]+ 367.15265 182.0
[M]- 367.15375 182.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe