CID 461234

Bdbm829

Structural Information

Molecular Formula
C33H46N4O5S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CSC2=CC3=CC=CC=C3C=C2)NS(=O)(=O)C)O)C(=O)NC(C)(C)C
InChI
InChI=1S/C33H46N4O5S2/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(36-44(6,41)42)22-43-27-17-16-25-14-10-11-15-26(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+/m0/s1
InChIKey
IWAJOTAOLYGYBV-FRXPANAUSA-N
Compound name
(2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methanesulfonamido)-3-naphthalen-2-ylsulfanylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.29095 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.29823 246.1
[M+Na]+ 665.28017 240.1
[M-H]- 641.28367 248.2
[M+NH4]+ 660.32477 245.5
[M+K]+ 681.25411 237.7
[M+H-H2O]+ 625.28821 236.5
[M+HCOO]- 687.28915 248.4
[M+CH3COO]- 701.30480 274.4
[M+Na-2H]- 663.26562 246.9
[M]+ 642.29040 249.5
[M]- 642.29150 249.5
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.