CID 5278361

Chembl371279

Structural Information

Molecular Formula
C34H45N5O7S2
SMILES
CC1=NC(=CS1)CN2CCN(C2=O)[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CN(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)C(=O)O)O
InChI
InChI=1S/C34H45N5O7S2/c1-22(2)18-38(48(45,46)28-13-11-26(12-14-28)33(42)43)20-30(40)29(17-25-9-7-6-8-10-25)36-32(41)31(23(3)4)39-16-15-37(34(39)44)19-27-21-47-24(5)35-27/h6-14,21-23,29-31,40H,15-20H2,1-5H3,(H,36,41)(H,42,43)/t29-,30+,31-/m0/s1
InChIKey
NIVFLNXJWPPTJH-YPKYBTACSA-N
Compound name
4-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

699.27606 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.28334 253.5
[M+Na]+ 722.26528 249.1
[M-H]- 698.26878 259.7
[M+NH4]+ 717.30988 249.7
[M+K]+ 738.23922 248.1
[M+H-H2O]+ 682.27332 246.5
[M+HCOO]- 744.27426 252.6
[M+CH3COO]- 758.28991 276.5
[M+Na-2H]- 720.25073 245.6
[M]+ 699.27551 258.1
[M]- 699.27661 258.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe