CID 5312136

Ciprokiren

Structural Information

Molecular Formula
C37H55N5O8S
SMILES
CC(C)(C(=O)N1CCOCC1)S(=O)(=O)C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CC4CCCCC4)[C@H]([C@H](C5CC5)O)O
InChI
InChI=1S/C37H55N5O8S/c1-37(2,36(47)42-15-17-50-18-16-42)51(48,49)23-28(19-25-9-5-3-6-10-25)34(45)41-31(21-29-22-38-24-39-29)35(46)40-30(20-26-11-7-4-8-12-26)33(44)32(43)27-13-14-27/h3,5-6,9-10,22,24,26-28,30-33,43-44H,4,7-8,11-21,23H2,1-2H3,(H,38,39)(H,40,46)(H,41,45)/t28-,30+,31+,32+,33-/m1/s1
InChIKey
PODHJNNUGIBMOP-HOQQKOLYSA-N
Compound name
(2S)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

425
Patents

729.37714 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.38442 232.3
[M+Na]+ 752.36636 221.9
[M-H]- 728.36986 236.1
[M+NH4]+ 747.41096 217.7
[M+K]+ 768.34030 221.8
[M+H-H2O]+ 712.37440 226.4
[M+HCOO]- 774.37534 226.6
[M+CH3COO]- 788.39099 275.4
[M+Na-2H]- 750.35181 254.1
[M]+ 729.37659 228.9
[M]- 729.37769 228.9
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