CID 135508914

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

Structural Information

Molecular Formula
C33H47N5O11S
SMILES
CC(C)(CCCN/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/C33H47N5O11S/c1-33(2,16-8-17-34-31(46-4)36-38(41)42)22-37(50(43,44)25-13-11-24(45-3)12-14-25)20-28(39)27(19-23-9-6-5-7-10-23)35-32(40)49-29-21-48-30-26(29)15-18-47-30/h5-7,9-14,26-30,39H,8,15-22H2,1-4H3,(H,34,36)(H,35,40)/t26-,27-,28+,29-,30+/m0/s1
InChIKey
OLPILPZBMLRRHA-FVYAUOJASA-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-[[5-[[(Z)-C-methoxy-N-nitrocarbonimidoyl]amino]-2,2-dimethylpentyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.29926 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.30654 257.6
[M+Na]+ 744.28848 261.9
[M-H]- 720.29198 262.6
[M+NH4]+ 739.33308 263.1
[M+K]+ 760.26242 264.0
[M+H-H2O]+ 704.29652 243.8
[M+HCOO]- 766.29746 264.0
[M+CH3COO]- 780.31311 278.6
[M+Na-2H]- 742.27393 288.8
[M]+ 721.29871 299.8
[M]- 721.29981 299.8
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.