CID 135411052

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

Structural Information

Molecular Formula
C34H39F7N4O8S
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=NCC(C(C(F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C34H39F7N4O8S/c1-19(2)15-45(16-27(46)26(12-20-6-4-3-5-7-20)44-31(48)53-28-17-52-30-22(28)10-11-51-30)54(49,50)21-8-9-25-23(13-21)24(29(47)43-25)14-42-18-32(35,36)33(37,38)34(39,40)41/h3-9,13-14,19,22,26-28,30,43,46-47H,10-12,15-18H2,1-2H3,(H,44,48)/t22-,26-,27+,28-,30+/m0/s1
InChIKey
VBWSKUGSJUVLFJ-BLYCFEHJSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-(2,2,3,3,4,4,4-heptafluorobutyliminomethyl)-2-hydroxy-1H-indol-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

0
Patents

796.2377 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.24498 273.8
[M+Na]+ 819.22692 281.9
[M-H]- 795.23042 278.1
[M+NH4]+ 814.27152 278.9
[M+K]+ 835.20086 281.1
[M+H-H2O]+ 779.23496 258.1
[M+HCOO]- 841.23590 279.5
[M+CH3COO]- 855.25155 290.0
[M+Na-2H]- 817.21237 287.4
[M]+ 796.23715 303.1
[M]- 796.23825 303.1
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.