CID 11821078

Schembl1059594

Structural Information

Molecular Formula
C35H48N6O6S2
SMILES
CC1=NC(=CS1)CN2CCN(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)/C=N/OC)O
InChI
InChI=1S/C35H48N6O6S2/c1-24(2)20-40(49(45,46)30-14-12-28(13-15-30)19-36-47-6)22-32(42)31(18-27-10-8-7-9-11-27)38-34(43)33(25(3)4)41-17-16-39(35(41)44)21-29-23-48-26(5)37-29/h7-15,19,23-25,31-33,42H,16-18,20-22H2,1-6H3,(H,38,43)/b36-19+/t31-,32+,33-/m0/s1
InChIKey
XFIFAFLWLSMGAW-JAQQTHIKSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-methoxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

712.3077 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.31498 261.4
[M+Na]+ 735.29692 257.6
[M-H]- 711.30042 270.0
[M+NH4]+ 730.34152 258.4
[M+K]+ 751.27086 256.0
[M+H-H2O]+ 695.30496 252.9
[M+HCOO]- 757.30590 264.7
[M+CH3COO]- 771.32155 284.2
[M+Na-2H]- 733.28237 254.8
[M]+ 712.30715 268.0
[M]- 712.30825 268.0
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