CID 472423

(2s)-n-[(1s,2r)-1-benzyl-3-[benzyl-[(5-isoxazol-3-yl-2-thienyl)sulfonyl]amino]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C38H36N6O7S2
SMILES
C1=CC=C(C=C1)C[C@@H]([C@@H](CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(S3)C4=NOC=C4)O)NC(=O)[C@H](CC(=O)N)NC(=O)C5=NC6=CC=CC=C6C=C5
InChI
InChI=1S/C38H36N6O7S2/c39-35(46)22-32(42-37(47)30-16-15-27-13-7-8-14-28(27)40-30)38(48)41-31(21-25-9-3-1-4-10-25)33(45)24-44(23-26-11-5-2-6-12-26)53(49,50)36-18-17-34(52-36)29-19-20-51-43-29/h1-20,31-33,45H,21-24H2,(H2,39,46)(H,41,48)(H,42,47)/t31-,32-,33+/m0/s1
InChIKey
PLEDFTNBNKLUIC-XFCANUNOSA-N
Compound name
(2S)-N-[(2S,3R)-4-[benzyl-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-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

752.2087 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.21598 254.8
[M+Na]+ 775.19792 251.4
[M-H]- 751.20142 267.3
[M+NH4]+ 770.24252 248.8
[M+K]+ 791.17186 251.5
[M+H-H2O]+ 735.20596 246.9
[M+HCOO]- 797.20690 261.9
[M+CH3COO]- 811.22255 285.7
[M+Na-2H]- 773.18337 276.8
[M]+ 752.20815 259.8
[M]- 752.20925 259.8
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.