CID 480323

Schembl12709311

Structural Information

Molecular Formula
C32H44N4O7S
SMILES
CC(C)(CCC#N)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)N(C)C
InChI
InChI=1S/C32H44N4O7S/c1-32(2,15-9-16-33)22-36(44(39,40)25-13-8-12-24(19-25)35(3)4)20-28(37)27(18-23-10-6-5-7-11-23)34-31(38)43-29-21-42-30-26(29)14-17-41-30/h5-8,10-13,19,26-30,37H,9,14-15,17-18,20-22H2,1-4H3,(H,34,38)/t26-,27-,28+,29-,30+/m0/s1
InChIKey
JWJBPXDSXMDITF-FVYAUOJASA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-[3-(dimethylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

628.2931 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.30038 259.0
[M+Na]+ 651.28232 258.5
[M-H]- 627.28582 266.8
[M+NH4]+ 646.32692 260.4
[M+K]+ 667.25626 258.4
[M+H-H2O]+ 611.29036 245.2
[M+HCOO]- 673.29130 264.2
[M+CH3COO]- 687.30695 273.1
[M+Na-2H]- 649.26777 255.5
[M]+ 628.29255 259.0
[M]- 628.29365 259.0
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

No patent data available for this compound.