CID 16073559

Schembl1056050

Structural Information

Molecular Formula
C34H45N5O7S2
SMILES
CCC1=NC(=CS1)CN2C(=O)CN(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/C34H45N5O7S2/c1-6-30-35-25(21-47-30)18-38-31(42)20-39(34(38)44)32(23(4)5)33(43)36-28(16-24-10-8-7-9-11-24)29(41)19-37(17-22(2)3)48(45,46)27-14-12-26(40)13-15-27/h7-15,21-23,28-29,32,40-41H,6,16-20H2,1-5H3,(H,36,43)/t28-,29+,32-/m0/s1
InChIKey
VKRIBKIYMFUWJZ-LBRLCBGXSA-N
Compound name
(2S)-2-[3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-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

14
Patents

699.27606 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.28334 255.4
[M+Na]+ 722.26528 252.1
[M-H]- 698.26878 261.9
[M+NH4]+ 717.30988 251.9
[M+K]+ 738.23922 250.2
[M+H-H2O]+ 682.27332 248.3
[M+HCOO]- 744.27426 255.3
[M+CH3COO]- 758.28991 277.1
[M+Na-2H]- 720.25073 247.4
[M]+ 699.27551 260.8
[M]- 699.27661 260.8
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