CID 16074007

[(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-[(2-methoxyethylamino)methyl]-1,2-benzoxazol-5-yl]sulfonyl]amino]propyl]carbamate

Structural Information

Molecular Formula
C32H44N4O9S
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)ON=C5CNCCOC
InChI
InChI=1S/C32H44N4O9S/c1-21(2)18-36(46(39,40)23-9-10-29-25(16-23)27(35-45-29)17-33-12-14-41-3)19-28(37)26(15-22-7-5-4-6-8-22)34-32(38)44-30-20-43-31-24(30)11-13-42-31/h4-10,16,21,24,26,28,30-31,33,37H,11-15,17-20H2,1-3H3,(H,34,38)/t24-,26-,28+,30-,31+/m0/s1
InChIKey
VTZDXNCSUMXVMT-OGDVMOLWSA-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-[[3-[(2-methoxyethylamino)methyl]-1,2-benzoxazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.2829 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.29018 249.2
[M+Na]+ 683.27212 246.3
[M-H]- 659.27562 260.3
[M+NH4]+ 678.31672 249.7
[M+K]+ 699.24606 251.1
[M+H-H2O]+ 643.28016 244.8
[M+HCOO]- 705.28110 257.9
[M+CH3COO]- 719.29675 272.9
[M+Na-2H]- 681.25757 247.4
[M]+ 660.28235 259.9
[M]- 660.28345 259.9
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.