CID 6480339

[(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)-3-[(1-methylpyrrol-2-yl)methylene]-2-oxo-indolin-5-yl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C35H42N4O8S
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=CC\5=C(C=C4)NC(=O)/C5=C\C6=CC=CN6C
InChI
InChI=1S/C35H42N4O8S/c1-22(2)19-39(48(43,44)25-11-12-29-27(18-25)28(33(41)36-29)17-24-10-7-14-38(24)3)20-31(40)30(16-23-8-5-4-6-9-23)37-35(42)47-32-21-46-34-26(32)13-15-45-34/h4-12,14,17-18,22,26,30-32,34,40H,13,15-16,19-21H2,1-3H3,(H,36,41)(H,37,42)/b28-17-/t26-,30-,31+,32-,34+/m0/s1
InChIKey
ORSGLOMTNLKXGY-GQAZKRNGSA-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-methylpropyl-[[(3Z)-3-[(1-methylpyrrol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.27234 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.27962 250.9
[M+Na]+ 701.26156 248.5
[M-H]- 677.26506 263.3
[M+NH4]+ 696.30616 252.4
[M+K]+ 717.23550 250.8
[M+H-H2O]+ 661.26960 248.9
[M+HCOO]- 723.27054 255.9
[M+CH3COO]- 737.28619 271.6
[M+Na-2H]- 699.24701 242.6
[M]+ 678.27179 256.2
[M]- 678.27289 256.2
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.