CID 135411043

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-[(3z)-2-oxo-3-[(4-phenylbutylamino)methylene]indolin-5-yl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C40H50N4O8S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)NC(=C5C=NCCCCC6=CC=CC=C6)O
InChI
InChI=1S/C40H50N4O8S/c1-27(2)24-44(25-36(45)35(21-29-14-7-4-8-15-29)43-40(47)52-37-26-51-39-31(37)18-20-50-39)53(48,49)30-16-17-34-32(22-30)33(38(46)42-34)23-41-19-10-9-13-28-11-5-3-6-12-28/h3-8,11-12,14-17,22-23,27,31,35-37,39,42,45-46H,9-10,13,18-21,24-26H2,1-2H3,(H,43,47)/t31-,35-,36+,37-,39+/m0/s1
InChIKey
UTCAGQMBEAOIFL-HHZQSNHCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-(4-phenylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.33496 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.34224 265.6
[M+Na]+ 769.32418 260.7
[M-H]- 745.32768 277.3
[M+NH4]+ 764.36878 262.9
[M+K]+ 785.29812 262.6
[M+H-H2O]+ 729.33222 260.1
[M+HCOO]- 791.33316 272.3
[M+CH3COO]- 805.34881 286.3
[M+Na-2H]- 767.30963 282.0
[M]+ 746.33441 272.5
[M]- 746.33551 272.5
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

No patent data available for this compound.