CID 480369

(3r,3as,6ar or 3s,3ar,6as)-hexahydrofuro [2,3-b] furan-3-yl-n-((1s,2r)-1-benzyl-3-5-[(ethoxycarbonyl) amino]-2,2-dimethylpentyl [(4-methoxyphenyl) sulfonyl] amino-2-hydroxypropyl) carbamate

Structural Information

Molecular Formula
C34H49N3O10S
SMILES
CCOC(=O)NCCCC(C)(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)OC
InChI
InChI=1S/C34H49N3O10S/c1-5-44-32(39)35-18-9-17-34(2,3)23-37(48(41,42)26-14-12-25(43-4)13-15-26)21-29(38)28(20-24-10-7-6-8-11-24)36-33(40)47-30-22-46-31-27(30)16-19-45-31/h6-8,10-15,27-31,38H,5,9,16-23H2,1-4H3,(H,35,39)(H,36,40)/t27-,28-,29+,30-,31+/m0/s1
InChIKey
RVLWGZDAGABDEU-XVEIJSAGSA-N
Compound name
ethyl N-[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-4,4-dimethylpentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.31384 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.32112 257.9
[M+Na]+ 714.30306 251.3
[M-H]- 690.30656 266.5
[M+NH4]+ 709.34766 256.3
[M+K]+ 730.27700 255.9
[M+H-H2O]+ 674.31110 251.4
[M+HCOO]- 736.31204 264.8
[M+CH3COO]- 750.32769 277.7
[M+Na-2H]- 712.28851 257.2
[M]+ 691.31329 266.5
[M]- 691.31439 266.5
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.