CID 455648

Chembl31266

Structural Information

Molecular Formula
C33H41N3O7S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(=O)OCC3=CC=CC=C3)NS(=O)(=O)C)O
InChI
InChI=1S/C33H41N3O7S/c1-33(2,3)35-31(39)26-18-12-11-17-25(26)20-29(37)27(19-23-13-7-5-8-14-23)34-32(40)28(36-44(4,41)42)21-30(38)43-22-24-15-9-6-10-16-24/h5-18,27-29,36-37H,19-22H2,1-4H3,(H,34,40)(H,35,39)/t27-,28+,29+/m0/s1
InChIKey
QIYCAHAECWJXLG-ZGIBFIJWSA-N
Compound name
benzyl (3R)-4-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-(methanesulfonamido)-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

623.26654 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.27382 244.7
[M+Na]+ 646.25576 240.0
[M-H]- 622.25926 249.8
[M+NH4]+ 641.30036 243.0
[M+K]+ 662.22970 238.5
[M+H-H2O]+ 606.26380 234.0
[M+HCOO]- 668.26474 253.3
[M+CH3COO]- 682.28039 265.8
[M+Na-2H]- 644.24121 243.5
[M]+ 623.26599 247.4
[M]- 623.26709 247.4
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.