CID 5278365

Schembl1057736

Structural Information

Molecular Formula
C34H47N7O6S2
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)C(=NO)N)O
InChI
InChI=1S/C34H47N7O6S2/c1-22(2)18-40(49(46,47)28-13-11-26(12-14-28)32(35)38-45)20-30(42)29(17-25-9-7-6-8-10-25)37-33(43)31(23(3)4)41-16-15-39(34(41)44)19-27-21-48-24(5)36-27/h6-14,21-23,29-31,42,45H,15-20H2,1-5H3,(H2,35,38)(H,37,43)/t29-,30+,31-/m0/s1
InChIKey
OTCQJTJPPZIOEV-YPKYBTACSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)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

13
Patents

713.3029 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.31018 255.6
[M+Na]+ 736.29212 250.3
[M-H]- 712.29562 262.5
[M+NH4]+ 731.33672 251.3
[M+K]+ 752.26606 249.3
[M+H-H2O]+ 696.30016 247.9
[M+HCOO]- 758.30110 257.2
[M+CH3COO]- 772.31675 285.6
[M+Na-2H]- 734.27757 269.6
[M]+ 713.30235 258.3
[M]- 713.30345 258.3
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