CID 480381

(3r,3as,6ar or 3s,3ar,6as)-hexahydrofuro [2,3-b] furan-3-yl n-((1s,2r)-1-benzyl-2-hydroxy-3-4-[(isopropoxycarbonyl) amino]-,2,2-dimethylbutyl [(4-methoxyphenyl) sulfonyl] aminopropyl) carbamate

Structural Information

Molecular Formula
C34H49N3O10S
SMILES
CC(C)OC(=O)NCCC(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=CC(=C4)OC
InChI
InChI=1S/C34H49N3O10S/c1-23(2)46-32(39)35-16-15-34(3,4)22-37(48(41,42)26-13-9-12-25(19-26)43-5)20-29(38)28(18-24-10-7-6-8-11-24)36-33(40)47-30-21-45-31-27(30)14-17-44-31/h6-13,19,23,27-31,38H,14-18,20-22H2,1-5H3,(H,35,39)(H,36,40)/t27-,28-,29+,30-,31+/m0/s1
InChIKey
SSVBVCZKFZSFCR-XVEIJSAGSA-N
Compound name
propan-2-yl N-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(3-methoxyphenyl)sulfonylamino]-3,3-dimethylbutyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.31384 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.32112 257.6
[M+Na]+ 714.30306 250.7
[M-H]- 690.30656 266.3
[M+NH4]+ 709.34766 256.0
[M+K]+ 730.27700 256.1
[M+H-H2O]+ 674.31110 251.5
[M+HCOO]- 736.31204 263.6
[M+CH3COO]- 750.32769 278.5
[M+Na-2H]- 712.28851 256.2
[M]+ 691.31329 265.8
[M]- 691.31439 265.8
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.