CID 480690

Schembl13927299

Structural Information

Molecular Formula
C38H45N5O10S
SMILES
CC(C)(CCN=C(NC#N)OC1=CC=CC=C1)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C38H45N5O10S/c1-38(2,16-17-40-36(41-24-39)52-27-11-7-4-8-12-27)23-43(54(46,47)28-13-14-32-33(20-28)51-25-50-32)21-31(44)30(19-26-9-5-3-6-10-26)42-37(45)53-34-22-49-35-29(34)15-18-48-35/h3-14,20,29-31,34-35,44H,15-19,21-23,25H2,1-2H3,(H,40,41)(H,42,45)/t29-,30-,31+,34-,35+/m0/s1
InChIKey
JSEMAMBKSPMIEF-DDRLJDNISA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

763.2887 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.29598 293.0
[M+Na]+ 786.27792 295.2
[M-H]- 762.28142 291.1
[M+NH4]+ 781.32252 295.2
[M+K]+ 802.25186 301.5
[M+H-H2O]+ 746.28596 279.5
[M+HCOO]- 808.28690 295.4
[M+CH3COO]- 822.30255 297.4
[M+Na-2H]- 784.26337 308.2
[M]+ 763.28815 319.9
[M]- 763.28925 319.9
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