CID 504766

Z-leu-n(bzl)hse-met-nh-tbu

Structural Information

Molecular Formula
C34H50N4O6S
SMILES
CC(C)C[C@@H](C(=O)N(CC1=CC=CC=C1)[C@@H](CCO)C(=O)N[C@@H](CCSC)C(=O)NC(C)(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C34H50N4O6S/c1-24(2)21-28(36-33(43)44-23-26-15-11-8-12-16-26)32(42)38(22-25-13-9-7-10-14-25)29(17-19-39)31(41)35-27(18-20-45-6)30(40)37-34(3,4)5/h7-16,24,27-29,39H,17-23H2,1-6H3,(H,35,41)(H,36,43)(H,37,40)/t27-,28-,29-/m0/s1
InChIKey
GREHLHZGAAZPMH-AWCRTANDSA-N
Compound name
benzyl N-[(2S)-1-[benzyl-[(2S)-1-[[(2S)-1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

642.3451 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.35238 257.9
[M+Na]+ 665.33432 249.7
[M-H]- 641.33782 260.1
[M+NH4]+ 660.37892 253.8
[M+K]+ 681.30826 249.9
[M+H-H2O]+ 625.34236 247.0
[M+HCOO]- 687.34330 236.7
[M+CH3COO]- 701.35895 277.1
[M+Na-2H]- 663.31977 250.3
[M]+ 642.34455 262.2
[M]- 642.34565 262.2
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.