CID 16073977

[(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-[(isopropylsulfonylamino)methyl]benzofuran-5-yl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C33H45N3O10S2
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)OC=C5CNS(=O)(=O)C(C)C
InChI
InChI=1S/C33H45N3O10S2/c1-21(2)17-36(48(41,42)25-10-11-30-27(15-25)24(19-44-30)16-34-47(39,40)22(3)4)18-29(37)28(14-23-8-6-5-7-9-23)35-33(38)46-31-20-45-32-26(31)12-13-43-32/h5-11,15,19,21-22,26,28-29,31-32,34,37H,12-14,16-18,20H2,1-4H3,(H,35,38)/t26-,28-,29+,31-,32+/m0/s1
InChIKey
DLZOPPGBQQPLSA-DNGPENNUSA-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-[(propan-2-ylsulfonylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.25464 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.26192 255.3
[M+Na]+ 730.24386 262.5
[M-H]- 706.24736 261.5
[M+NH4]+ 725.28846 261.5
[M+K]+ 746.21780 266.0
[M+H-H2O]+ 690.25190 257.2
[M+HCOO]- 752.25284 262.4
[M+CH3COO]- 766.26849 278.2
[M+Na-2H]- 728.22931 273.1
[M]+ 707.25409 290.8
[M]- 707.25519 290.8
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.