CID 6478211

Chembl262510

Structural Information

Molecular Formula
C40H50N6O8S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/C(=O)N2CCC3=C2C=C(C=C3)S(=O)(=O)N(C)C)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C40H50N6O8S/c1-27(2)23-33(44-40(51)54-26-29-13-9-6-10-14-29)39(50)43-34(24-28-11-7-5-8-12-28)38(49)42-31(16-19-36(41)47)17-20-37(48)46-22-21-30-15-18-32(25-35(30)46)55(52,53)45(3)4/h5-15,17-18,20,25,27,31,33-34H,16,19,21-24,26H2,1-4H3,(H2,41,47)(H,42,49)(H,43,50)(H,44,51)/b20-17+/t31-,33-,34-/m0/s1
InChIKey
LNMCOUPMYCZCHX-HLEJYREASA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-[6-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

774.34106 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.34834 264.9
[M+Na]+ 797.33028 270.6
[M-H]- 773.33378 269.9
[M+NH4]+ 792.37488 269.9
[M+K]+ 813.30422 262.8
[M+H-H2O]+ 757.33832 243.4
[M+HCOO]- 819.33926 270.6
[M+CH3COO]- 833.35491 302.3
[M+Na-2H]- 795.31573 292.3
[M]+ 774.34051 310.4
[M]- 774.34161 310.4
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.