CID 5480853

Chembl69755

Structural Information

Molecular Formula
C35H51N5O7
SMILES
CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)OCC2=CC=CC=C2)O)C(C)(C)C
InChI
InChI=1S/C35H51N5O7/c1-6-25(7-2)38-31(43)19-26(35(3,4)5)32(44)37-21-29(41)27(18-23-14-10-8-11-15-23)39-33(45)28(20-30(36)42)40-34(46)47-22-24-16-12-9-13-17-24/h8-17,25-29,41H,6-7,18-22H2,1-5H3,(H2,36,42)(H,37,44)(H,38,43)(H,39,45)(H,40,46)/t26-,27-,28-,29+/m0/s1
InChIKey
DLCNQKKUXRFUON-XFTNXAEASA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

653.37885 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.38613 225.8
[M+Na]+ 676.36807 244.0
[M-H]- 652.37157 240.6
[M+NH4]+ 671.41267 237.3
[M+K]+ 692.34201 235.9
[M+H-H2O]+ 636.37611 247.8
[M+HCOO]- 698.37705 216.3
[M+CH3COO]- 712.39270 282.5
[M+Na-2H]- 674.35352 249.0
[M]+ 653.37830 216.0
[M]- 653.37940 216.0
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.