CID 480655

(3r,3as,6ar)-hexahydrofuro [2,3-b] furan-3-yl-n-(1s,2r)-3-[(5-[(amino) acetylamino] -2,2-dimethylpentyl) (1,3-benzodioxol-5-ylsulfonyl) amino]-1-benzyl-2-hydroxypropyl carbamate

Structural Information

Molecular Formula
C33H46N4O10S
SMILES
CC(C)(CCCNC(=O)CN)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=CC5=C(C=C4)OCO5
InChI
InChI=1S/C33H46N4O10S/c1-33(2,12-6-13-35-30(39)17-34)20-37(48(41,42)23-9-10-27-28(16-23)46-21-45-27)18-26(38)25(15-22-7-4-3-5-8-22)36-32(40)47-29-19-44-31-24(29)11-14-43-31/h3-5,7-10,16,24-26,29,31,38H,6,11-15,17-21,34H2,1-2H3,(H,35,39)(H,36,40)/t24-,25-,26+,29-,31+/m0/s1
InChIKey
UIJWPADIPCFDPR-DJTBQIKZSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[5-[(2-aminoacetyl)amino]-2,2-dimethylpentyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

690.29346 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.30074 265.2
[M+Na]+ 713.28268 267.8
[M-H]- 689.28618 268.1
[M+NH4]+ 708.32728 269.1
[M+K]+ 729.25662 277.4
[M+H-H2O]+ 673.29072 253.8
[M+HCOO]- 735.29166 269.9
[M+CH3COO]- 749.30731 280.0
[M+Na-2H]- 711.26813 283.6
[M]+ 690.29291 292.0
[M]- 690.29401 292.0
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

patents stripe