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

3
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

patents stripe