CID 6478215

Chembl275760

Structural Information

Molecular Formula
C38H44ClN5O6
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)Cl)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C38H44ClN5O6/c1-25(2)22-31(43-38(49)50-24-27-12-7-4-8-13-27)37(48)42-32(23-26-10-5-3-6-11-26)36(47)41-29(16-18-33(40)45)17-19-34(46)44-21-20-28-14-9-15-30(39)35(28)44/h3-15,17,19,25,29,31-32H,16,18,20-24H2,1-2H3,(H2,40,45)(H,41,47)(H,42,48)(H,43,49)/b19-17+/t29-,31-,32-/m0/s1
InChIKey
RBWZPWDQKUILPM-ZVKVMMQSSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(7-chloro-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

701.29803 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.30531 264.8
[M+Na]+ 724.28725 258.6
[M-H]- 700.29075 270.7
[M+NH4]+ 719.33185 261.9
[M+K]+ 740.26119 256.5
[M+H-H2O]+ 684.29529 254.5
[M+HCOO]- 746.29623 272.7
[M+CH3COO]- 760.31188 286.0
[M+Na-2H]- 722.27270 255.5
[M]+ 701.29748 266.6
[M]- 701.29858 266.6
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.