CID 6478217

Chembl323529

Structural Information

Molecular Formula
C38H44BrN5O6
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=CC(=C3)Br)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C38H44BrN5O6/c1-25(2)21-31(43-38(49)50-24-27-11-7-4-8-12-27)37(48)42-32(22-26-9-5-3-6-10-26)36(47)41-30(14-17-34(40)45)15-18-35(46)44-20-19-28-23-29(39)13-16-33(28)44/h3-13,15-16,18,23,25,30-32H,14,17,19-22,24H2,1-2H3,(H2,40,45)(H,41,47)(H,42,48)(H,43,49)/b18-15+/t30-,31-,32-/m0/s1
InChIKey
NLDJPJNIXHPWIS-VDRCVOBUSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-bromo-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

745.2475 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.25478 266.3
[M+Na]+ 768.23672 260.7
[M-H]- 744.24022 273.2
[M+NH4]+ 763.28132 264.5
[M+K]+ 784.21066 252.1
[M+H-H2O]+ 728.24476 259.7
[M+HCOO]- 790.24570 275.4
[M+CH3COO]- 804.26135 285.6
[M+Na-2H]- 766.22217 257.7
[M]+ 745.24695 282.0
[M]- 745.24805 282.0
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.