CID 480334

Schembl1602831

Structural Information

Molecular Formula
C32H44N4O7S
SMILES
CC(C)(CCCC#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)NC
InChI
InChI=1S/C32H44N4O7S/c1-32(2,15-7-8-16-33)22-36(44(39,40)25-13-9-12-24(19-25)34-3)20-28(37)27(18-23-10-5-4-6-11-23)35-31(38)43-29-21-42-30-26(29)14-17-41-30/h4-6,9-13,19,26-30,34,37H,7-8,14-15,17-18,20-22H2,1-3H3,(H,35,38)/t26-,27-,28+,29-,30+/m0/s1
InChIKey
GQKVOJKFDFXDMD-FVYAUOJASA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

628.2931 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.30038 257.8
[M+Na]+ 651.28232 257.3
[M-H]- 627.28582 264.4
[M+NH4]+ 646.32692 258.7
[M+K]+ 667.25626 256.0
[M+H-H2O]+ 611.29036 244.0
[M+HCOO]- 673.29130 262.7
[M+CH3COO]- 687.30695 270.7
[M+Na-2H]- 649.26777 255.0
[M]+ 628.29255 256.8
[M]- 628.29365 256.8
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.