CID 6480352

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

Structural Information

Molecular Formula
C37H43N3O10S
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(=C(C=C6)O)OC
InChI
InChI=1S/C37H43N3O10S/c1-22(2)19-40(20-32(42)30(16-23-7-5-4-6-8-23)39-37(44)50-34-21-49-36-26(34)13-14-48-36)51(45,46)25-10-11-29-27(18-25)28(35(43)38-29)15-24-9-12-31(41)33(17-24)47-3/h4-12,15,17-18,22,26,30,32,34,36,41-42H,13-14,16,19-21H2,1-3H3,(H,38,43)(H,39,44)/b28-15-/t26-,30-,32+,34-,36+/m0/s1
InChIKey
HOQHBZGSUDCMHV-VQOMIPEPSA-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-[[(3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-oxo-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

721.2669 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.27418 258.1
[M+Na]+ 744.25612 264.6
[M-H]- 720.25962 261.5
[M+NH4]+ 739.30072 262.7
[M+K]+ 760.23006 266.9
[M+H-H2O]+ 704.26416 242.8
[M+HCOO]- 766.26510 263.7
[M+CH3COO]- 780.28075 279.7
[M+Na-2H]- 742.24157 271.5
[M]+ 721.26635 286.5
[M]- 721.26745 286.5
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.