CID 5743168

Schembl837031

Structural Information

Molecular Formula
C36H44N4O7S
SMILES
CC1=NC2=C(N1CC3=CC=CC=C3)C=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6)O)CC(C)C
InChI
InChI=1S/C36H44N4O7S/c1-24(2)20-39(48(43,44)28-14-15-30-32(19-28)40(25(3)37-30)21-27-12-8-5-9-13-27)22-33(41)31(18-26-10-6-4-7-11-26)38-36(42)47-34-23-46-35-29(34)16-17-45-35/h4-15,19,24,29,31,33-35,41H,16-18,20-23H2,1-3H3,(H,38,42)/t29-,31-,33+,34-,35+/m0/s1
InChIKey
SHPGGNWYZBJKGH-YDLGKSTBSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(3-benzyl-2-methylbenzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

676.2931 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.30038 252.5
[M+Na]+ 699.28232 251.3
[M-H]- 675.28582 265.6
[M+NH4]+ 694.32692 252.7
[M+K]+ 715.25626 253.1
[M+H-H2O]+ 659.29036 246.8
[M+HCOO]- 721.29130 259.6
[M+CH3COO]- 735.30695 273.5
[M+Na-2H]- 697.26777 247.5
[M]+ 676.29255 260.5
[M]- 676.29365 260.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe