CID 16074046

Ethyl 2-[[5-[[(2r,3s)-3-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenyl-butyl]-isobutyl-sulfamoyl]-1h-indazol-3-yl]amino]acetate

Structural Information

Molecular Formula
C32H43N5O9S
SMILES
CCOC(=O)CNC1=NNC2=C1C=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)CC(C)C
InChI
InChI=1S/C32H43N5O9S/c1-4-43-29(39)16-33-30-24-15-22(10-11-25(24)35-36-30)47(41,42)37(17-20(2)3)18-27(38)26(14-21-8-6-5-7-9-21)34-32(40)46-28-19-45-31-23(28)12-13-44-31/h5-11,15,20,23,26-28,31,38H,4,12-14,16-19H2,1-3H3,(H,34,40)(H2,33,35,36)/t23-,26-,27+,28-,31+/m0/s1
InChIKey
QNGHSQVISVQWLD-GIAFYOMKSA-N
Compound name
ethyl 2-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-indazol-3-yl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.27814 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.28542 246.8
[M+Na]+ 696.26736 252.5
[M-H]- 672.27086 255.1
[M+NH4]+ 691.31196 245.9
[M+K]+ 712.24130 246.7
[M+H-H2O]+ 656.27540 241.9
[M+HCOO]- 718.27634 252.3
[M+CH3COO]- 732.29199 272.9
[M+Na-2H]- 694.25281 259.2
[M]+ 673.27759 276.7
[M]- 673.27869 276.7
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.