CID 472420

(2s)-n-((1s,2r)-3-{[(3,5-dimethylisoxazol-4-yl)sulfonyl]benzylamino}-2-hydroxy-1-benzylpropyl)-3-carbamoyl-2-(2-quinolylcarbonylamino)propanamide

Structural Information

Molecular Formula
C36H38N6O7S
SMILES
CC1=C(C(=NO1)C)S(=O)(=O)N(CC2=CC=CC=C2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C36H38N6O7S/c1-23-34(24(2)49-41-23)50(47,48)42(21-26-13-7-4-8-14-26)22-32(43)30(19-25-11-5-3-6-12-25)39-36(46)31(20-33(37)44)40-35(45)29-18-17-27-15-9-10-16-28(27)38-29/h3-18,30-32,43H,19-22H2,1-2H3,(H2,37,44)(H,39,46)(H,40,45)/t30-,31-,32+/m0/s1
InChIKey
OFKYUTNQTOMHQE-OWHBQTKESA-N
Compound name
(2S)-N-[(2S,3R)-4-[benzyl-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]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

698.25226 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.25954 254.9
[M+Na]+ 721.24148 251.9
[M-H]- 697.24498 264.9
[M+NH4]+ 716.28608 248.8
[M+K]+ 737.21542 252.2
[M+H-H2O]+ 681.24952 243.8
[M+HCOO]- 743.25046 264.7
[M+CH3COO]- 757.26611 284.4
[M+Na-2H]- 719.22693 255.8
[M]+ 698.25171 259.7
[M]- 698.25281 259.7
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.