CID 472424

3-[[(2r,3s)-3-[[(2s)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-benzyl-sulfamoyl]benzoic acid

Structural Information

Molecular Formula
C38H37N5O8S
SMILES
C1=CC=C(C=C1)C[C@@H]([C@@H](CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC(=C3)C(=O)O)O)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C38H37N5O8S/c39-35(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)52(50,51)29-16-9-15-28(21-29)38(48)49/h1-19,21,32-34,44H,20,22-24H2,(H2,39,45)(H,41,47)(H,42,46)(H,48,49)/t32-,33-,34+/m0/s1
InChIKey
MOZBFFSTIXCWPR-DHWXLLNHSA-N
Compound name
3-[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-benzylsulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

723.23627 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.24355 250.5
[M+Na]+ 746.22549 243.6
[M-H]- 722.22899 257.0
[M+NH4]+ 741.27009 242.3
[M+K]+ 762.19943 244.0
[M+H-H2O]+ 706.23353 238.7
[M+HCOO]- 768.23447 257.1
[M+CH3COO]- 782.25012 286.9
[M+Na-2H]- 744.21094 280.0
[M]+ 723.23572 250.5
[M]- 723.23682 250.5
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.