CID 5278367

Chembl370301

Structural Information

Molecular Formula
C34H45N5O6S2
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
InChI
InChI=1S/C34H45N5O6S2/c1-23(2)18-38(47(44,45)29-13-11-27(21-40)12-14-29)20-31(41)30(17-26-9-7-6-8-10-26)36-33(42)32(24(3)4)39-16-15-37(34(39)43)19-28-22-46-25(5)35-28/h6-14,21-24,30-32,41H,15-20H2,1-5H3,(H,36,42)/t30-,31+,32-/m0/s1
InChIKey
PPRPODQJBNQLSC-QAXCHELISA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-formylphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

683.2811 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.28838 254.8
[M+Na]+ 706.27032 252.0
[M-H]- 682.27382 262.4
[M+NH4]+ 701.31492 252.6
[M+K]+ 722.24426 249.6
[M+H-H2O]+ 666.27836 247.1
[M+HCOO]- 728.27930 256.0
[M+CH3COO]- 742.29495 275.4
[M+Na-2H]- 704.25577 246.7
[M]+ 683.28055 260.3
[M]- 683.28165 260.3
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