CID 16073582

Schembl1053890

Structural Information

Molecular Formula
C37H46ClN7O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N2CC(=O)N(C2=O)CC3=NC4=CC=CC=C4N3C)O)S(=O)(=O)C5=CC(=C(C=C5)Cl)N
InChI
InChI=1S/C37H46ClN7O6S/c1-23(2)19-43(52(50,51)26-15-16-27(38)28(39)18-26)20-32(46)30(17-25-11-7-6-8-12-25)41-36(48)35(24(3)4)45-22-34(47)44(37(45)49)21-33-40-29-13-9-10-14-31(29)42(33)5/h6-16,18,23-24,30,32,35,46H,17,19-22,39H2,1-5H3,(H,41,48)/t30-,32+,35-/m0/s1
InChIKey
FRKBVASAHVLWEB-JKMYNKRXSA-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-[(1-methylbenzimidazol-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

751.2919 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.29918 265.4
[M+Na]+ 774.28112 264.6
[M-H]- 750.28462 274.5
[M+NH4]+ 769.32572 260.6
[M+K]+ 790.25506 262.7
[M+H-H2O]+ 734.28916 257.4
[M+HCOO]- 796.29010 266.4
[M+CH3COO]- 810.30575 292.7
[M+Na-2H]- 772.26657 254.0
[M]+ 751.29135 273.7
[M]- 751.29245 273.7
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