CID 462284

Bdbm9621

Structural Information

Molecular Formula
C32H39N3O6S
SMILES
CC(=O)N[C@H](CS(=O)(=O)C1=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/C32H39N3O6S/c1-22(36)33-28(21-42(40,41)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
KDCKXABKLLTWRC-ZGIBFIJWSA-N
Compound name
2-[(2R,3S)-3-[[(2S)-2-acetamido-3-(benzenesulfonyl)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

593.256 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.26328 238.5
[M+Na]+ 616.24522 234.7
[M-H]- 592.24872 243.9
[M+NH4]+ 611.28982 238.2
[M+K]+ 632.21916 232.4
[M+H-H2O]+ 576.25326 228.2
[M+HCOO]- 638.25420 247.3
[M+CH3COO]- 652.26985 260.9
[M+Na-2H]- 614.23067 237.2
[M]+ 593.25545 239.6
[M]- 593.25655 239.6
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.