CID 504526

Z-phe-n(bzl)ser-met-nh-tbu

Structural Information

Molecular Formula
C36H46N4O6S
SMILES
CC(C)(C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)N(CC1=CC=CC=C1)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C36H46N4O6S/c1-36(2,3)39-32(42)29(20-21-47-4)37-33(43)31(24-41)40(23-27-16-10-6-11-17-27)34(44)30(22-26-14-8-5-9-15-26)38-35(45)46-25-28-18-12-7-13-19-28/h5-19,29-31,41H,20-25H2,1-4H3,(H,37,43)(H,38,45)(H,39,42)/t29-,30-,31-/m0/s1
InChIKey
MGPYLPLQCNOVBV-CHQNGUEUSA-N
Compound name
benzyl N-[(2S)-1-[benzyl-[(2S)-1-[[(2S)-1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

662.3138 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.32108 258.1
[M+Na]+ 685.30302 250.1
[M-H]- 661.30652 263.3
[M+NH4]+ 680.34762 254.9
[M+K]+ 701.27696 249.5
[M+H-H2O]+ 645.31106 246.2
[M+HCOO]- 707.31200 267.4
[M+CH3COO]- 721.32765 278.1
[M+Na-2H]- 683.28847 253.8
[M]+ 662.31325 260.9
[M]- 662.31435 260.9
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.