CID 16074032

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

Structural Information

Molecular Formula
C30H39N3O9S
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=C5COC
InChI
InChI=1S/C30H39N3O9S/c1-19(2)15-33(43(36,37)21-9-10-27-23(14-21)25(17-38-3)32-42-27)16-26(34)24(13-20-7-5-4-6-8-20)31-30(35)41-28-18-40-29-22(28)11-12-39-29/h4-10,14,19,22,24,26,28-29,34H,11-13,15-18H2,1-3H3,(H,31,35)/t22-,24-,26+,28-,29+/m0/s1
InChIKey
QNVDDXNCKXCZMR-YJATXEDGSA-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-(methoxymethyl)-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

617.2407 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.24798 240.5
[M+Na]+ 640.22992 239.7
[M-H]- 616.23342 252.2
[M+NH4]+ 635.27452 243.2
[M+K]+ 656.20386 244.4
[M+H-H2O]+ 600.23796 236.8
[M+HCOO]- 662.23890 249.0
[M+CH3COO]- 676.25455 262.2
[M+Na-2H]- 638.21537 237.9
[M]+ 617.24015 251.4
[M]- 617.24125 251.4
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.