CID 16074011

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

Structural Information

Molecular Formula
C31H42N4O10S2
SMILES
CCS(=O)(=O)NCC1=NOC2=C1C=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)CC(C)C
InChI
InChI=1S/C31H42N4O10S2/c1-4-46(38,39)32-16-26-24-15-22(10-11-28(24)45-34-26)47(40,41)35(17-20(2)3)18-27(36)25(14-21-8-6-5-7-9-21)33-31(37)44-29-19-43-30-23(29)12-13-42-30/h5-11,15,20,23,25,27,29-30,32,36H,4,12-14,16-19H2,1-3H3,(H,33,37)/t23-,25-,27+,29-,30+/m0/s1
InChIKey
QQOANCRFZWQXIA-YFIPQVRISA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-[(ethylsulfonylamino)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

694.23425 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.24153 250.1
[M+Na]+ 717.22347 256.9
[M-H]- 693.22697 253.8
[M+NH4]+ 712.26807 255.3
[M+K]+ 733.19741 259.8
[M+H-H2O]+ 677.23151 250.3
[M+HCOO]- 739.23245 256.4
[M+CH3COO]- 753.24810 274.6
[M+Na-2H]- 715.20892 264.2
[M]+ 694.23370 282.1
[M]- 694.23480 282.1
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.