CID 3059331

N-(n-acetyl-d-phenylalanyl)-d-tryptophan methyl ester

Structural Information

Molecular Formula
C23H25N3O4
SMILES
CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC2=CNC3=CC=CC=C32)C(=O)OC
InChI
InChI=1S/C23H25N3O4/c1-15(27)25-20(12-16-8-4-3-5-9-16)22(28)26-21(23(29)30-2)13-17-14-24-19-11-7-6-10-18(17)19/h3-11,14,20-21,24H,12-13H2,1-2H3,(H,25,27)(H,26,28)/t20-,21-/m1/s1
InChIKey
NIXPIONKGWROJJ-NHCUHLMSSA-N
Compound name
methyl (2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.1845 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.191776 198.0
[M+Na]+ 430.173718 200.2
[M-H]- 406.177224 202.5
[M+NH4]+ 425.218323 207.7
[M+K]+ 446.147658 196.7
[M+H-H2O]+ 390.181760 188.7
[M+HCOO]- 452.182701 216.8
[M+CH3COO]- 466.198351 226.0
[M+Na-2H]- 428.159166 197.5
[M]+ 407.18395142 199.1
[M]- 407.18504858 199.1
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.