CID 480468

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-[(1s,2r)-3-([(4-aminophenyl)sulfonyl] {2,2-dimethyl-5-[(methylethoxy)carbonylamino]pentyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C34H50N4O9S
SMILES
CC(C)OC(=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)N
InChI
InChI=1S/C34H50N4O9S/c1-23(2)46-32(40)36-17-8-16-34(3,4)22-38(48(42,43)26-13-11-25(35)12-14-26)20-29(39)28(19-24-9-6-5-7-10-24)37-33(41)47-30-21-45-31-27(30)15-18-44-31/h5-7,9-14,23,27-31,39H,8,15-22,35H2,1-4H3,(H,36,40)(H,37,41)/t27-,28-,29+,30-,31+/m0/s1
InChIKey
GCBPCFYEZOUYTE-XVEIJSAGSA-N
Compound name
propan-2-yl 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-aminophenyl)sulfonylamino]-4,4-dimethylpentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.32983 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.33711 257.4
[M+Na]+ 713.31905 249.9
[M-H]- 689.32255 265.4
[M+NH4]+ 708.36365 255.4
[M+K]+ 729.29299 254.5
[M+H-H2O]+ 673.32709 250.9
[M+HCOO]- 735.32803 263.5
[M+CH3COO]- 749.34368 281.6
[M+Na-2H]- 711.30450 283.5
[M]+ 690.32928 292.2
[M]- 690.33038 292.2
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.