CID 16073563

Schembl1057914

Structural Information

Molecular Formula
C34H46N6O6S2
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)N)O
InChI
InChI=1S/C34H46N6O6S2/c1-6-30-36-26(21-47-30)18-39-31(42)20-40(34(39)44)32(23(4)5)33(43)37-28(16-24-10-8-7-9-11-24)29(41)19-38(17-22(2)3)48(45,46)27-14-12-25(35)13-15-27/h7-15,21-23,28-29,32,41H,6,16-20,35H2,1-5H3,(H,37,43)/t28-,29+,32-/m0/s1
InChIKey
YGHOHCNNTNFQQV-LBRLCBGXSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

698.29205 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.29933 256.5
[M+Na]+ 721.28127 253.2
[M-H]- 697.28477 263.7
[M+NH4]+ 716.32587 253.3
[M+K]+ 737.25521 251.0
[M+H-H2O]+ 681.28931 248.8
[M+HCOO]- 743.29025 257.9
[M+CH3COO]- 757.30590 281.6
[M+Na-2H]- 719.26672 248.7
[M]+ 698.29150 260.7
[M]- 698.29260 260.7
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