CID 480691

Schembl12710545

Structural Information

Molecular Formula
C39H47N5O10S
SMILES
CC(C)(CCCN=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/C39H47N5O10S/c1-39(2,17-9-18-41-37(42-25-40)53-28-12-7-4-8-13-28)24-44(55(47,48)29-14-15-33-34(21-29)52-26-51-33)22-32(45)31(20-27-10-5-3-6-11-27)43-38(46)54-35-23-50-36-30(35)16-19-49-36/h3-8,10-15,21,30-32,35-36,45H,9,16-20,22-24,26H2,1-2H3,(H,41,42)(H,43,46)/t30-,31-,32+,35-,36+/m0/s1
InChIKey
IWBCGDZPWIORKA-NKUPVFRDSA-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-[5-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

777.3044 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.31168 295.3
[M+Na]+ 800.29362 297.6
[M-H]- 776.29712 293.5
[M+NH4]+ 795.33822 297.6
[M+K]+ 816.26756 303.8
[M+H-H2O]+ 760.30166 281.8
[M+HCOO]- 822.30260 297.7
[M+CH3COO]- 836.31825 299.7
[M+Na-2H]- 798.27907 310.7
[M]+ 777.30385 322.3
[M]- 777.30495 322.3
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