CID 5278368

Chembl193420

Structural Information

Molecular Formula
C34H47N5O6S2
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)CO)O
InChI
InChI=1S/C34H47N5O6S2/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/h6-14,22-24,30-32,40-41H,15-21H2,1-5H3,(H,36,42)/t30-,31+,32-/m0/s1
InChIKey
FQRYWBLGQCRXMV-QAXCHELISA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-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

11
Patents

685.29675 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.30403 253.0
[M+Na]+ 708.28597 249.4
[M-H]- 684.28947 259.3
[M+NH4]+ 703.33057 250.2
[M+K]+ 724.25991 247.2
[M+H-H2O]+ 668.29401 245.6
[M+HCOO]- 730.29495 252.8
[M+CH3COO]- 744.31060 274.1
[M+Na-2H]- 706.27142 245.0
[M]+ 685.29620 257.5
[M]- 685.29730 257.5
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