CID 15956732

Schembl1055736

Structural Information

Molecular Formula
C37H50N6O6S
SMILES
CC1=NC=C(C=C1)CN2CCN(C2=O)[C@H](C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CN(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)/C=N/O)O)C(C)(C)C
InChI
InChI=1S/C37H50N6O6S/c1-26(2)23-42(50(48,49)31-16-14-29(15-17-31)22-39-47)25-33(44)32(20-28-10-8-7-9-11-28)40-35(45)34(37(4,5)6)43-19-18-41(36(43)46)24-30-13-12-27(3)38-21-30/h7-17,21-22,26,32-34,44,47H,18-20,23-25H2,1-6H3,(H,40,45)/b39-22+/t32-,33+,34+/m0/s1
InChIKey
GOEVNQFKACTJRA-OVYRTPAESA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[(6-methylpyridin-3-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

706.35126 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.35854 260.6
[M+Na]+ 729.34048 256.0
[M-H]- 705.34398 267.6
[M+NH4]+ 724.38508 254.5
[M+K]+ 745.31442 254.3
[M+H-H2O]+ 689.34852 249.9
[M+HCOO]- 751.34946 265.0
[M+CH3COO]- 765.36511 285.2
[M+Na-2H]- 727.32593 256.8
[M]+ 706.35071 263.6
[M]- 706.35181 263.6
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