CID 6478186

Chembl262762

Structural Information

Molecular Formula
C36H42N4O6
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)C2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C36H42N4O6/c1-25(2)22-30(40-36(45)46-24-27-14-8-4-9-15-27)35(44)39-31(23-26-12-6-3-7-13-26)34(43)38-29(19-21-33(37)42)18-20-32(41)28-16-10-5-11-17-28/h3-18,20,25,29-31H,19,21-24H2,1-2H3,(H2,37,42)(H,38,43)(H,39,44)(H,40,45)/b20-18+/t29-,30+,31+/m1/s1
InChIKey
JYSYVLMJGWDBGT-IXASDHARSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-phenylhept-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

626.3104 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.31768 253.8
[M+Na]+ 649.29962 246.3
[M-H]- 625.30312 259.1
[M+NH4]+ 644.34422 250.9
[M+K]+ 665.27356 245.3
[M+H-H2O]+ 609.30766 241.3
[M+HCOO]- 671.30860 268.5
[M+CH3COO]- 685.32425 275.0
[M+Na-2H]- 647.28507 245.4
[M]+ 626.30985 252.1
[M]- 626.31095 252.1
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.