CID 6480344

[(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-[[4-(2-pyridyl)phenyl]methylene]indolin-5-yl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C41H44N4O8S
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)C7=CC=CC=N7
InChI
InChI=1S/C41H44N4O8S/c1-26(2)23-45(24-37(46)36(21-27-8-4-3-5-9-27)44-41(48)53-38-25-52-40-31(38)17-19-51-40)54(49,50)30-15-16-35-32(22-30)33(39(47)43-35)20-28-11-13-29(14-12-28)34-10-6-7-18-42-34/h3-16,18,20,22,26,31,36-38,40,46H,17,19,21,23-25H2,1-2H3,(H,43,47)(H,44,48)/b33-20-/t31-,36-,37+,38-,40+/m0/s1
InChIKey
FLAVODHKBAWADM-WDGQHRMXSA-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)-2-oxo-3-[(4-pyridin-2-ylphenyl)methylidene]-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

752.28796 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.29524 259.3
[M+Na]+ 775.27718 255.3
[M-H]- 751.28068 273.0
[M+NH4]+ 770.32178 254.9
[M+K]+ 791.25112 256.9
[M+H-H2O]+ 735.28522 253.8
[M+HCOO]- 797.28616 262.4
[M+CH3COO]- 811.30181 260.7
[M+Na-2H]- 773.26263 270.2
[M]+ 752.28741 262.4
[M]- 752.28851 262.4
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.