CID 461235

Bdbm830

Structural Information

Molecular Formula
C33H46N4O6S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CS(=O)C2=CC3=CC=CC=C3C=C2)NS(=O)(=O)C)O)C(=O)NC(C)(C)C
InChI
InChI=1S/C33H46N4O6S2/c1-23(2)20-37(32(40)35-33(3,4)5)21-30(38)28(18-24-12-8-7-9-13-24)34-31(39)29(36-45(6,42)43)22-44(41)27-17-16-25-14-10-11-15-26(25)19-27/h7-17,19,23,28-30,36,38H,18,20-22H2,1-6H3,(H,34,39)(H,35,40)/t28-,29+,30+,44?/m0/s1
InChIKey
OXGKMNBMJKSNRS-FHAUPYODSA-N
Compound name
(2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methanesulfonamido)-3-naphthalen-2-ylsulfinylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.2859 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.29318 247.6
[M+Na]+ 681.27512 241.0
[M-H]- 657.27862 249.6
[M+NH4]+ 676.31972 246.0
[M+K]+ 697.24906 239.8
[M+H-H2O]+ 641.28316 238.3
[M+HCOO]- 703.28410 249.2
[M+CH3COO]- 717.29975 276.7
[M+Na-2H]- 679.26057 248.4
[M]+ 658.28535 251.1
[M]- 658.28645 251.1
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.