CID 3059330

N-d-phenylalanyl-d-tryptophan methyl ester hydrochloride

Structural Information

Molecular Formula
C21H23N3O3
SMILES
COC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H](CC3=CC=CC=C3)N
InChI
InChI=1S/C21H23N3O3/c1-27-21(26)19(12-15-13-23-18-10-6-5-9-16(15)18)24-20(25)17(22)11-14-7-3-2-4-8-14/h2-10,13,17,19,23H,11-12,22H2,1H3,(H,24,25)/t17-,19-/m1/s1
InChIKey
WKRDIFQGZFGJAQ-IEBWSBKVSA-N
Compound name
methyl (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.17395 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.18123 187.3
[M+Na]+ 388.16317 190.6
[M-H]- 364.16667 191.5
[M+NH4]+ 383.20777 198.7
[M+K]+ 404.13711 186.4
[M+H-H2O]+ 348.17121 178.3
[M+HCOO]- 410.17215 206.9
[M+CH3COO]- 424.18780 217.9
[M+Na-2H]- 386.14862 187.7
[M]+ 365.17340 186.7
[M]- 365.17450 186.7
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

No patent data available for this compound.