CID 15956735

Schembl1058084

Structural Information

Molecular Formula
C38H52N6O7S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)N2CCN(C2=O)CC3=NC(=CC=C3)COC)O)S(=O)(=O)C4=CC=C(C=C4)/C=N/O
InChI
InChI=1S/C38H52N6O7S/c1-27(2)23-43(52(49,50)32-17-15-29(16-18-32)22-39-48)25-34(45)33(21-28-11-8-7-9-12-28)41-36(46)35(38(3,4)5)44-20-19-42(37(44)47)24-30-13-10-14-31(40-30)26-51-6/h7-18,22,27,33-35,45,48H,19-21,23-26H2,1-6H3,(H,41,46)/b39-22+/t33-,34+,35+/m0/s1
InChIKey
HCUQBDVZBPEFEG-AZZBBGPISA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[6-(methoxymethyl)pyridin-2-yl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

736.3618 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.36908 265.6
[M+Na]+ 759.35102 260.0
[M-H]- 735.35452 272.3
[M+NH4]+ 754.39562 258.1
[M+K]+ 775.32496 259.2
[M+H-H2O]+ 719.35906 254.6
[M+HCOO]- 781.36000 269.9
[M+CH3COO]- 795.37565 289.9
[M+Na-2H]- 757.33647 262.1
[M]+ 736.36125 270.2
[M]- 736.36235 270.2
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