CID 462312

Bdbm9617

Structural Information

Molecular Formula
C32H39N3O4S
SMILES
CC(=O)N[C@H](CSC1=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/C32H39N3O4S/c1-22(36)33-28(21-40-25-16-9-6-10-17-25)31(39)34-27(19-23-13-7-5-8-14-23)29(37)20-24-15-11-12-18-26(24)30(38)35-32(2,3)4/h5-18,27-29,37H,19-21H2,1-4H3,(H,33,36)(H,34,39)(H,35,38)/t27-,28+,29+/m0/s1
InChIKey
HRXSGFOCQPWXOG-ZGIBFIJWSA-N
Compound name
2-[(2R,3S)-3-[[(2S)-2-acetamido-3-phenylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

561.2661 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.27338 236.3
[M+Na]+ 584.25532 232.5
[M-H]- 560.25882 241.6
[M+NH4]+ 579.29992 237.7
[M+K]+ 600.22926 228.6
[M+H-H2O]+ 544.26336 225.7
[M+HCOO]- 606.26430 246.0
[M+CH3COO]- 620.27995 257.3
[M+Na-2H]- 582.24077 232.5
[M]+ 561.26555 236.6
[M]- 561.26665 236.6
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.