CID 488063

2-[(2r,3s)-3-[[(2s)-2-acetamido-4-methylsulfanyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-n-tert-butyl-benzamide

Structural Information

Molecular Formula
C28H39N3O4S
SMILES
CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CC2=CC=CC=C2C(=O)NC(C)(C)C)O
InChI
InChI=1S/C28H39N3O4S/c1-19(32)29-23(15-16-36-5)27(35)30-24(17-20-11-7-6-8-12-20)25(33)18-21-13-9-10-14-22(21)26(34)31-28(2,3)4/h6-14,23-25,33H,15-18H2,1-5H3,(H,29,32)(H,30,35)(H,31,34)/t23-,24-,25+/m0/s1
InChIKey
DCIIYZQFSSKJBC-CCDWMCETSA-N
Compound name
2-[(2R,3S)-3-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.2661 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.27338 227.3
[M+Na]+ 536.25532 224.1
[M-H]- 512.25882 229.8
[M+NH4]+ 531.29992 231.2
[M+K]+ 552.22926 220.9
[M+H-H2O]+ 496.26336 217.6
[M+HCOO]- 558.26430 236.8
[M+CH3COO]- 572.27995 249.8
[M+Na-2H]- 534.24077 222.0
[M]+ 513.26555 228.7
[M]- 513.26665 228.7
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.