CID 3013352

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-[3-[2-(2-pyridyl)ethyl]benzimidazol-5-yl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C35H43N5O7S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)N=CN5CCC6=CC=CC=N6
InChI
InChI=1S/C35H43N5O7S/c1-24(2)20-40(48(43,44)27-11-12-29-31(19-27)39(23-37-29)16-13-26-10-6-7-15-36-26)21-32(41)30(18-25-8-4-3-5-9-25)38-35(42)47-33-22-46-34-28(33)14-17-45-34/h3-12,15,19,23-24,28,30,32-34,41H,13-14,16-18,20-22H2,1-2H3,(H,38,42)/t28?,30-,32+,33?,34?/m0/s1
InChIKey
HPGJUMUYQCPLAL-MAAGGVHBSA-N
Compound name
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[3-(2-pyridin-2-ylethyl)benzimidazol-5-yl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.2883 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.29558 247.6
[M+Na]+ 700.27752 246.0
[M-H]- 676.28102 259.5
[M+NH4]+ 695.32212 246.2
[M+K]+ 716.25146 247.8
[M+H-H2O]+ 660.28556 241.2
[M+HCOO]- 722.28650 254.0
[M+CH3COO]- 736.30215 271.8
[M+Na-2H]- 698.26297 243.7
[M]+ 677.28775 255.2
[M]- 677.28885 255.2
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.