CID 135411041

[(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-[1-(2,2,2-trifluoroethylamino)ethylidene]indolin-5-yl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C33H41F3N4O8S
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(F)(F)F)C)O
InChI
InChI=1S/C33H41F3N4O8S/c1-19(2)15-40(49(44,45)22-9-10-25-24(14-22)29(30(42)38-25)20(3)37-18-33(34,35)36)16-27(41)26(13-21-7-5-4-6-8-21)39-32(43)48-28-17-47-31-23(28)11-12-46-31/h4-10,14,19,23,26-28,31,38,41-42H,11-13,15-18H2,1-3H3,(H,39,43)/t23-,26-,27+,28-,31+/m0/s1
InChIKey
RQBPVFQGWLSTFV-GIAFYOMKSA-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-[C-methyl-N-(2,2,2-trifluoroethyl)carbonimidoyl]-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

710.2597 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.26698 255.0
[M+Na]+ 733.24892 252.3
[M-H]- 709.25242 260.8
[M+NH4]+ 728.29352 254.4
[M+K]+ 749.22286 254.9
[M+H-H2O]+ 693.25696 249.4
[M+HCOO]- 755.25790 257.4
[M+CH3COO]- 769.27355 279.2
[M+Na-2H]- 731.23437 274.0
[M]+ 710.25915 290.9
[M]- 710.26025 290.9
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.