CID 455645

Chembl24442

Structural Information

Molecular Formula
C34H41N3O6
SMILES
CC(=O)N[C@H](CC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CC3=CC=CC=C3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C34H41N3O6/c1-23(38)35-29(21-31(40)43-22-25-15-9-6-10-16-25)33(42)36-28(19-24-13-7-5-8-14-24)30(39)20-26-17-11-12-18-27(26)32(41)37-34(2,3)4/h5-18,28-30,39H,19-22H2,1-4H3,(H,35,38)(H,36,42)(H,37,41)/t28-,29+,30+/m0/s1
InChIKey
QOXMLUHTRMYNKF-FRXPANAUSA-N
Compound name
benzyl (3R)-3-acetamido-4-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

587.29956 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.30684 242.7
[M+Na]+ 610.28878 237.8
[M-H]- 586.29228 248.2
[M+NH4]+ 605.33338 242.1
[M+K]+ 626.26272 236.8
[M+H-H2O]+ 570.29682 231.4
[M+HCOO]- 632.29776 256.3
[M+CH3COO]- 646.31341 263.8
[M+Na-2H]- 608.27423 237.8
[M]+ 587.29901 242.7
[M]- 587.30011 242.7
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.