CID 6478171

Chembl329736

Structural Information

Molecular Formula
C32H43N5O6
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)N(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C32H43N5O6/c1-22(2)19-26(36-32(42)43-21-24-13-9-6-10-14-24)31(41)35-27(20-23-11-7-5-8-12-23)30(40)34-25(15-17-28(33)38)16-18-29(39)37(3)4/h5-14,16,18,22,25-27H,15,17,19-21H2,1-4H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,42)/b18-16+/t25-,26-,27-/m0/s1
InChIKey
TVQFMUUETGYYFZ-MQYZGGMBSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(dimethylamino)-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

593.32135 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.32863 249.1
[M+Na]+ 616.31057 242.2
[M-H]- 592.31407 253.2
[M+NH4]+ 611.35517 239.4
[M+K]+ 632.28451 243.7
[M+H-H2O]+ 576.31861 237.5
[M+HCOO]- 638.31955 219.9
[M+CH3COO]- 652.33520 275.1
[M+Na-2H]- 614.29602 239.4
[M]+ 593.32080 249.2
[M]- 593.32190 249.2
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.