CID 6478169

Chembl94503

Structural Information

Molecular Formula
C35H47N5O6
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)NC2CCCC2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H47N5O6/c1-24(2)21-29(40-35(45)46-23-26-13-7-4-8-14-26)34(44)39-30(22-25-11-5-3-6-12-25)33(43)38-28(17-19-31(36)41)18-20-32(42)37-27-15-9-10-16-27/h3-8,11-14,18,20,24,27-30H,9-10,15-17,19,21-23H2,1-2H3,(H2,36,41)(H,37,42)(H,38,43)(H,39,44)(H,40,45)/b20-18+/t28-,29-,30-/m0/s1
InChIKey
ALJBQGWUCSLEQM-RIQUQGOOSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(cyclopentylamino)-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

633.35266 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.35994 253.4
[M+Na]+ 656.34188 243.4
[M-H]- 632.34538 258.5
[M+NH4]+ 651.38648 251.9
[M+K]+ 672.31582 243.6
[M+H-H2O]+ 616.34992 242.0
[M+HCOO]- 678.35086 267.6
[M+CH3COO]- 692.36651 277.5
[M+Na-2H]- 654.32733 242.8
[M]+ 633.35211 248.9
[M]- 633.35321 248.9
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.