CID 135508913

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-2-hydroxy-3-[[4-[[(e)-c-methoxy-n-nitro-carbonimidoyl]amino]-2,2-dimethyl-butyl]-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C32H45N5O11S
SMILES
CC(C)(CCN/C(=N\[N+](=O)[O-])/OC)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)OC
InChI
InChI=1S/C32H45N5O11S/c1-32(2,15-16-33-30(45-4)35-37(40)41)21-36(49(42,43)24-12-10-23(44-3)11-13-24)19-27(38)26(18-22-8-6-5-7-9-22)34-31(39)48-28-20-47-29-25(28)14-17-46-29/h5-13,25-29,38H,14-21H2,1-4H3,(H,33,35)(H,34,39)/t25-,26-,27+,28-,29+/m0/s1
InChIKey
HVXMKXDNDLRJOV-WNJKUOTESA-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-[[4-[[(E)-C-methoxy-N-nitrocarbonimidoyl]amino]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.2836 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.29088 254.9
[M+Na]+ 730.27282 259.2
[M-H]- 706.27632 259.9
[M+NH4]+ 725.31742 260.4
[M+K]+ 746.24676 261.4
[M+H-H2O]+ 690.28086 241.2
[M+HCOO]- 752.28180 261.4
[M+CH3COO]- 766.29745 276.0
[M+Na-2H]- 728.25827 286.0
[M]+ 707.28305 297.0
[M]- 707.28415 297.0
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.