CID 5278358

Chembl380987

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)NC=O)O
InChI
InChI=1S/C34H46N6O6S2/c1-23(2)18-39(48(45,46)29-13-11-27(12-14-29)35-22-41)20-31(42)30(17-26-9-7-6-8-10-26)37-33(43)32(24(3)4)40-16-15-38(34(40)44)19-28-21-47-25(5)36-28/h6-14,21-24,30-32,42H,15-20H2,1-5H3,(H,35,41)(H,37,43)/t30-,31+,32-/m0/s1
InChIKey
XKFKANWUGSUPQS-QAXCHELISA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-formamidophenyl)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

10
Patents

698.29205 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.29933 255.9
[M+Na]+ 721.28127 251.9
[M-H]- 697.28477 263.3
[M+NH4]+ 716.32587 252.7
[M+K]+ 737.25521 249.9
[M+H-H2O]+ 681.28931 247.9
[M+HCOO]- 743.29025 258.1
[M+CH3COO]- 757.30590 280.5
[M+Na-2H]- 719.26672 249.6
[M]+ 698.29150 260.6
[M]- 698.29260 260.6
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