CID 6478183

Chembl96553

Structural Information

Molecular Formula
C38H43N5O6
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)N2C=CC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C38H43N5O6/c1-26(2)23-31(42-38(48)49-25-28-13-7-4-8-14-28)37(47)41-32(24-27-11-5-3-6-12-27)36(46)40-30(17-19-34(39)44)18-20-35(45)43-22-21-29-15-9-10-16-33(29)43/h3-16,18,20-22,26,30-32H,17,19,23-25H2,1-2H3,(H2,39,44)(H,40,46)(H,41,47)(H,42,48)/b20-18+/t30-,31-,32-/m0/s1
InChIKey
ZMWGEBIZZDWASN-AOXXHNHHSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-indol-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

2
References

0
Patents

665.32135 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.32863 259.2
[M+Na]+ 688.31057 252.8
[M-H]- 664.31407 265.4
[M+NH4]+ 683.35517 256.4
[M+K]+ 704.28451 251.7
[M+H-H2O]+ 648.31861 247.3
[M+HCOO]- 710.31955 273.6
[M+CH3COO]- 724.33520 280.8
[M+Na-2H]- 686.29602 252.3
[M]+ 665.32080 260.0
[M]- 665.32190 260.0
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.