CID 16074040

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-3-[[3-(cyclohexylamino)-1h-indazol-5-yl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C34H47N5O7S
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=CC5=C(C=C4)NN=C5NC6CCCCC6
InChI
InChI=1S/C34H47N5O7S/c1-22(2)19-39(47(42,43)25-13-14-28-27(18-25)32(38-37-28)35-24-11-7-4-8-12-24)20-30(40)29(17-23-9-5-3-6-10-23)36-34(41)46-31-21-45-33-26(31)15-16-44-33/h3,5-6,9-10,13-14,18,22,24,26,29-31,33,40H,4,7-8,11-12,15-17,19-21H2,1-2H3,(H,36,41)(H2,35,37,38)/t26-,29-,30+,31-,33+/m0/s1
InChIKey
HGONQFNOLVNYSF-LLJXAHDOSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-(cyclohexylamino)-1H-indazol-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

669.31964 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.32692 239.5
[M+Na]+ 692.30886 234.2
[M-H]- 668.31236 249.7
[M+NH4]+ 687.35346 238.6
[M+K]+ 708.28280 236.5
[M+H-H2O]+ 652.31690 234.4
[M+HCOO]- 714.31784 243.0
[M+CH3COO]- 728.33349 271.9
[M+Na-2H]- 690.29431 235.8
[M]+ 669.31909 240.7
[M]- 669.32019 240.7
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.