CID 16074041

[(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-[[3-(propylamino)-1h-indazol-5-yl]sulfonyl]amino]propyl]carbamate

Structural Information

Molecular Formula
C31H43N5O7S
SMILES
CCCNC1=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/C31H43N5O7S/c1-4-13-32-29-24-16-22(10-11-25(24)34-35-29)44(39,40)36(17-20(2)3)18-27(37)26(15-21-8-6-5-7-9-21)33-31(38)43-28-19-42-30-23(28)12-14-41-30/h5-11,16,20,23,26-28,30,37H,4,12-15,17-19H2,1-3H3,(H,33,38)(H2,32,34,35)/t23-,26-,27+,28-,30+/m0/s1
InChIKey
GFKKKUBIYAQJTJ-YVIDYKSNSA-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-[[3-(propylamino)-1H-indazol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.2883 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.29558 240.8
[M+Na]+ 652.27752 238.3
[M-H]- 628.28102 249.3
[M+NH4]+ 647.32212 242.2
[M+K]+ 668.25146 240.3
[M+H-H2O]+ 612.28556 235.6
[M+HCOO]- 674.28650 247.9
[M+CH3COO]- 688.30215 266.0
[M+Na-2H]- 650.26297 238.0
[M]+ 629.28775 247.1
[M]- 629.28885 247.1
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.