CID 6320441

799241-76-2

Structural Information

Molecular Formula
C27H35N3O9S
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=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C27H35N3O9S/c1-18(2)15-29(40(35,36)21-10-8-20(9-11-21)30(33)34)16-24(31)23(14-19-6-4-3-5-7-19)28-27(32)39-25-17-38-26-22(25)12-13-37-26/h3-11,18,22-26,31H,12-17H2,1-2H3,(H,28,32)/t22-,23-,24+,25-,26+/m0/s1
InChIKey
YCZAREAHOZXNLL-HEXNFIEUSA-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-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

577.2094 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.21668 231.3
[M+Na]+ 600.19862 226.2
[M-H]- 576.20212 240.8
[M+NH4]+ 595.24322 233.4
[M+K]+ 616.17256 224.8
[M+H-H2O]+ 560.20666 229.0
[M+HCOO]- 622.20760 240.8
[M+CH3COO]- 636.22325 248.2
[M+Na-2H]- 598.18407 232.5
[M]+ 577.20885 233.1
[M]- 577.20995 233.1
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.