CID 16074042

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

Structural Information

Molecular Formula
C35H43N5O7S
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=C5NCC6=CC=CC=C6
InChI
InChI=1S/C35H43N5O7S/c1-23(2)20-40(48(43,44)26-13-14-29-28(18-26)33(39-38-29)36-19-25-11-7-4-8-12-25)21-31(41)30(17-24-9-5-3-6-10-24)37-35(42)47-32-22-46-34-27(32)15-16-45-34/h3-14,18,23,27,30-32,34,41H,15-17,19-22H2,1-2H3,(H,37,42)(H2,36,38,39)/t27-,30-,31+,32-,34+/m0/s1
InChIKey
LYVLWBLBHNTLHF-WKUPAODVSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-(benzylamino)-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

677.2883 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.29558 244.0
[M+Na]+ 700.27752 241.0
[M-H]- 676.28102 255.6
[M+NH4]+ 695.32212 243.0
[M+K]+ 716.25146 242.9
[M+H-H2O]+ 660.28556 238.4
[M+HCOO]- 722.28650 251.2
[M+CH3COO]- 736.30215 273.1
[M+Na-2H]- 698.26297 242.0
[M]+ 677.28775 249.2
[M]- 677.28885 249.2
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.