CID 516014

Chembl96185

Structural Information

Molecular Formula
C28H37N3O6S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)C)C=O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C28H37N3O6S/c1-20(2)16-24(31-28(35)37-19-22-12-8-5-9-13-22)27(34)30-25(17-21-10-6-4-7-11-21)26(33)29-23(18-32)14-15-38(3)36/h4-13,18,20,23-25H,14-17,19H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)/t23-,24-,25-,38?/m0/s1
InChIKey
CVUWTYBKPDSCBG-QVOWHDOCSA-N
Compound name
benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methylsulfinyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

543.2403 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.24758 233.3
[M+Na]+ 566.22952 228.8
[M-H]- 542.23302 236.6
[M+NH4]+ 561.27412 235.7
[M+K]+ 582.20346 227.2
[M+H-H2O]+ 526.23756 222.6
[M+HCOO]- 588.23850 244.5
[M+CH3COO]- 602.25415 254.9
[M+Na-2H]- 564.21497 226.4
[M]+ 543.23975 236.8
[M]- 543.24085 236.8
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.