CID 16073946

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

Structural Information

Molecular Formula
C39H49N5O8S
SMILES
CCN(CCC1=CC=CC=N1)/C=C\2/C3=C(C=CC(=C3)S(=O)(=O)N(C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6)O)CC(C)C)NC2=O
InChI
InChI=1S/C39H49N5O8S/c1-4-43(18-15-28-12-8-9-17-40-28)23-32-31-21-29(13-14-33(31)41-37(32)46)53(48,49)44(22-26(2)3)24-35(45)34(20-27-10-6-5-7-11-27)42-39(47)52-36-25-51-38-30(36)16-19-50-38/h5-14,17,21,23,26,30,34-36,38,45H,4,15-16,18-20,22,24-25H2,1-3H3,(H,41,46)(H,42,47)/b32-23-/t30-,34-,35+,36-,38+/m0/s1
InChIKey
XSPHOEUJZJFIOB-WKYHJIENSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-[[ethyl(2-pyridin-2-ylethyl)amino]methylidene]-2-oxo-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

747.3302 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.33748 263.2
[M+Na]+ 770.31942 257.2
[M-H]- 746.32292 274.5
[M+NH4]+ 765.36402 259.5
[M+K]+ 786.29336 260.1
[M+H-H2O]+ 730.32746 257.8
[M+HCOO]- 792.32840 267.1
[M+CH3COO]- 806.34405 289.1
[M+Na-2H]- 768.30487 275.0
[M]+ 747.32965 294.2
[M]- 747.33075 294.2
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.