CID 6478182

Chembl330437

Structural Information

Molecular Formula
C34H41N5O6
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=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C34H41N5O6/c1-24(2)21-28(38-34(44)45-23-26-13-7-4-8-14-26)33(43)37-29(22-25-11-5-3-6-12-25)32(42)36-27(15-17-30(35)40)16-18-31(41)39-19-9-10-20-39/h3-14,16,18-20,24,27-29H,15,17,21-23H2,1-2H3,(H2,35,40)(H,36,42)(H,37,43)(H,38,44)/b18-16+/t27-,28-,29-/m0/s1
InChIKey
JALVMMVCTSUHCF-JTZWRHFGSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-pyrrol-1-ylhept-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

615.30566 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.31294 249.5
[M+Na]+ 638.29488 242.5
[M-H]- 614.29838 254.9
[M+NH4]+ 633.33948 247.9
[M+K]+ 654.26882 241.9
[M+H-H2O]+ 598.30292 237.6
[M+HCOO]- 660.30386 264.7
[M+CH3COO]- 674.31951 270.9
[M+Na-2H]- 636.28033 240.7
[M]+ 615.30511 248.6
[M]- 615.30621 248.6
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.