CID 5289470

(2-sulfanyl-3-phenylpropanoyl)-phe-tyr

Structural Information

Molecular Formula
C27H28N2O5S
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)S
InChI
InChI=1S/C27H28N2O5S/c30-21-13-11-20(12-14-21)16-23(27(33)34)29-25(31)22(15-18-7-3-1-4-8-18)28-26(32)24(35)17-19-9-5-2-6-10-19/h1-14,22-24,30,35H,15-17H2,(H,28,32)(H,29,31)(H,33,34)/t22-,23-,24-/m0/s1
InChIKey
GIVBBFGMRNXKPE-HJOGWXRNSA-N
Compound name
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

492.1719 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.17918 216.5
[M+Na]+ 515.16112 214.7
[M-H]- 491.16462 221.3
[M+NH4]+ 510.20572 220.0
[M+K]+ 531.13506 210.6
[M+H-H2O]+ 475.16916 206.4
[M+HCOO]- 537.17010 227.0
[M+CH3COO]- 551.18575 239.0
[M+Na-2H]- 513.14657 212.6
[M]+ 492.17135 216.1
[M]- 492.17245 216.1
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.