CID 16073574

Schembl1059228

Structural Information

Molecular Formula
C33H43ClN6O6S2
SMILES
CC1=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)Cl)N)O
InChI
InChI=1S/C33H43ClN6O6S2/c1-20(2)15-38(48(45,46)25-11-12-26(34)27(35)14-25)17-29(41)28(13-23-9-7-6-8-10-23)37-32(43)31(21(3)4)40-18-30(42)39(33(40)44)16-24-19-47-22(5)36-24/h6-12,14,19-21,28-29,31,41H,13,15-18,35H2,1-5H3,(H,37,43)/t28-,29+,31-/m0/s1
InChIKey
ITYLEODYIPUNDS-FLBADVGZSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

718.2374 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.24468 257.4
[M+Na]+ 741.22662 255.8
[M-H]- 717.23012 265.6
[M+NH4]+ 736.27122 254.8
[M+K]+ 757.20056 253.1
[M+H-H2O]+ 701.23466 251.0
[M+HCOO]- 763.23560 255.2
[M+CH3COO]- 777.25125 283.2
[M+Na-2H]- 739.21207 249.4
[M]+ 718.23685 264.3
[M]- 718.23795 264.3
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