CID 3008160

D-tyrosine, n-[(phenylmethoxy)carbonyl]-d-phenylalanyl-l-phenylalanyl-

Structural Information

Molecular Formula
C35H35N3O7
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C35H35N3O7/c39-28-18-16-26(17-19-28)22-31(34(42)43)37-32(40)29(20-24-10-4-1-5-11-24)36-33(41)30(21-25-12-6-2-7-13-25)38-35(44)45-23-27-14-8-3-9-15-27/h1-19,29-31,39H,20-23H2,(H,36,41)(H,37,40)(H,38,44)(H,42,43)/t29-,30+,31+/m0/s1
InChIKey
ZPMHCFVOZAPTDP-OJDZSJEKSA-N
Compound name
(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

609.2475 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.25478 241.0
[M+Na]+ 632.23672 235.1
[M-H]- 608.24022 247.9
[M+NH4]+ 627.28132 237.6
[M+K]+ 648.21066 233.7
[M+H-H2O]+ 592.24476 228.2
[M+HCOO]- 654.24570 255.3
[M+CH3COO]- 668.26135 263.6
[M+Na-2H]- 630.22217 237.2
[M]+ 609.24695 238.6
[M]- 609.24805 238.6
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

No patent data available for this compound.