CID 5278364

Chembl195207

Structural Information

Molecular Formula
C34H46N6O6S2
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)N)O
InChI
InChI=1S/C34H46N6O6S2/c1-22(2)18-39(48(45,46)28-13-11-26(12-14-28)32(35)42)20-30(41)29(17-25-9-7-6-8-10-25)37-33(43)31(23(3)4)40-16-15-38(34(40)44)19-27-21-47-24(5)36-27/h6-14,21-23,29-31,41H,15-20H2,1-5H3,(H2,35,42)(H,37,43)/t29-,30+,31-/m0/s1
InChIKey
HAAWHYFIWOKEAU-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]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

698.29205 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.29933 254.5
[M+Na]+ 721.28127 250.2
[M-H]- 697.28477 261.5
[M+NH4]+ 716.32587 251.1
[M+K]+ 737.25521 248.8
[M+H-H2O]+ 681.28931 247.0
[M+HCOO]- 743.29025 255.2
[M+CH3COO]- 757.30590 281.0
[M+Na-2H]- 719.26672 246.9
[M]+ 698.29150 258.0
[M]- 698.29260 258.0
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