CID 472427

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

Structural Information

Molecular Formula
C37H38N6O8S2
SMILES
C1=CC=C(C=C1)C[C@@H]([C@@H](CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC(=C3)S(=O)(=O)N)O)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C37H38N6O8S2/c38-35(45)22-33(42-36(46)31-19-18-27-14-7-8-17-30(27)40-31)37(47)41-32(20-25-10-3-1-4-11-25)34(44)24-43(23-26-12-5-2-6-13-26)53(50,51)29-16-9-15-28(21-29)52(39,48)49/h1-19,21,32-34,44H,20,22-24H2,(H2,38,45)(H,41,47)(H,42,46)(H2,39,48,49)/t32-,33-,34+/m0/s1
InChIKey
SNJHKTKKHFZNBW-DHWXLLNHSA-N
Compound name
(2S)-N-[(2S,3R)-4-[benzyl-(3-sulfamoylphenyl)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

758.21924 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.22652 258.1
[M+Na]+ 781.20846 267.8
[M-H]- 757.21196 262.3
[M+NH4]+ 776.25306 264.2
[M+K]+ 797.18240 256.2
[M+H-H2O]+ 741.21650 237.5
[M+HCOO]- 803.21744 265.1
[M+CH3COO]- 817.23309 291.9
[M+Na-2H]- 779.19391 285.1
[M]+ 758.21869 307.6
[M]- 758.21979 307.6
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.