CID 16073558

Schembl1057589

Structural Information

Molecular Formula
C34H47N5O6S2
SMILES
CCC1=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)O)O
InChI
InChI=1S/C34H47N5O6S2/c1-6-31-35-26(22-46-31)20-37-16-17-39(34(37)43)32(24(4)5)33(42)36-29(18-25-10-8-7-9-11-25)30(41)21-38(19-23(2)3)47(44,45)28-14-12-27(40)13-15-28/h7-15,22-24,29-30,32,40-41H,6,16-21H2,1-5H3,(H,36,42)/t29-,30+,32-/m0/s1
InChIKey
XSVNGRMICNYGPJ-WTGSTYHVSA-N
Compound name
(2S)-2-[3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

685.29675 Da
Monoisotopic Mass

4.8
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