CID 472428

(2s)-n-((1s,2r)-3-{[(dimethylamino)sulfonyl]benzylamino}-2-hydroxy-1-benzylpropyl)-3-carbamoyl-2-(2-quinolylcarbonylamino)propanamide

Structural Information

Molecular Formula
C33H38N6O6S
SMILES
CN(C)S(=O)(=O)N(CC1=CC=CC=C1)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C33H38N6O6S/c1-38(2)46(44,45)39(21-24-13-7-4-8-14-24)22-30(40)28(19-23-11-5-3-6-12-23)36-33(43)29(20-31(34)41)37-32(42)27-18-17-25-15-9-10-16-26(25)35-27/h3-18,28-30,40H,19-22H2,1-2H3,(H2,34,41)(H,36,43)(H,37,42)/t28-,29-,30+/m0/s1
InChIKey
HLNBFFLOFAVYPB-OIFRRMEBSA-N
Compound name
(2S)-N-[(2S,3R)-4-[benzyl(dimethylsulfamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.2573 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.26458 241.3
[M+Na]+ 669.24652 235.7
[M-H]- 645.25002 247.8
[M+NH4]+ 664.29112 238.1
[M+K]+ 685.22046 236.1
[M+H-H2O]+ 629.25456 229.7
[M+HCOO]- 691.25550 251.9
[M+CH3COO]- 705.27115 280.7
[M+Na-2H]- 667.23197 243.3
[M]+ 646.25675 242.9
[M]- 646.25785 242.9
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.