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]+ 366.181226 187.3
[M+Na]+ 388.163168 190.6
[M-H]- 364.166674 191.5
[M+NH4]+ 383.207773 198.7
[M+K]+ 404.137108 186.4
[M+H-H2O]+ 348.171210 178.3
[M+HCOO]- 410.172151 206.9
[M+CH3COO]- 424.187801 217.9
[M+Na-2H]- 386.148616 187.7
[M]+ 365.17340142 186.7
[M]- 365.17449858 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.