CID 16074023

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-3-[[3-[(cyclopentylamino)methyl]-1,2-benzoxazol-5-yl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C34H46N4O8S
SMILES
CC(C)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)ON=C5CNC6CCCC6
InChI
InChI=1S/C34H46N4O8S/c1-22(2)19-38(47(41,42)25-12-13-31-27(17-25)29(37-46-31)18-35-24-10-6-7-11-24)20-30(39)28(16-23-8-4-3-5-9-23)36-34(40)45-32-21-44-33-26(32)14-15-43-33/h3-5,8-9,12-13,17,22,24,26,28,30,32-33,35,39H,6-7,10-11,14-16,18-21H2,1-2H3,(H,36,40)/t26-,28-,30+,32-,33+/m0/s1
InChIKey
WYTRUSBHGZOOBY-MHAFRWMWSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-[(cyclopentylamino)methyl]-1,2-benzoxazol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.30365 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.31093 245.0
[M+Na]+ 693.29287 240.9
[M-H]- 669.29637 259.3
[M+NH4]+ 688.33747 246.9
[M+K]+ 709.26681 245.9
[M+H-H2O]+ 653.30091 243.2
[M+HCOO]- 715.30185 252.8
[M+CH3COO]- 729.31750 272.6
[M+Na-2H]- 691.27832 240.2
[M]+ 670.30310 251.6
[M]- 670.30420 251.6
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.