CID 480428

Schembl1600763

Structural Information

Molecular Formula
C32H45N3O9S
SMILES
CC(C)(CCCCN)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/C32H45N3O9S/c1-32(2,13-6-7-14-33)20-35(45(38,39)23-10-11-27-28(17-23)43-21-42-27)18-26(36)25(16-22-8-4-3-5-9-22)34-31(37)44-29-19-41-30-24(29)12-15-40-30/h3-5,8-11,17,24-26,29-30,36H,6-7,12-16,18-21,33H2,1-2H3,(H,34,37)/t24-,25-,26+,29-,30+/m0/s1
InChIKey
NLEOTHQDDOEHKU-UGSBDYSCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(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

647.28766 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.29494 245.2
[M+Na]+ 670.27688 240.9
[M-H]- 646.28038 256.2
[M+NH4]+ 665.32148 245.9
[M+K]+ 686.25082 246.4
[M+H-H2O]+ 630.28492 243.1
[M+HCOO]- 692.28586 250.6
[M+CH3COO]- 706.30151 269.8
[M+Na-2H]- 668.26233 245.1
[M]+ 647.28711 252.3
[M]- 647.28821 252.3
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