CID 16074014

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

Structural Information

Molecular Formula
C33H46N4O8S2
SMILES
CCSCCNCC1=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/C33H46N4O8S2/c1-4-46-15-13-34-18-28-26-17-24(10-11-30(26)45-36-28)47(40,41)37(19-22(2)3)20-29(38)27(16-23-8-6-5-7-9-23)35-33(39)44-31-21-43-32-25(31)12-14-42-32/h5-11,17,22,25,27,29,31-32,34,38H,4,12-16,18-21H2,1-3H3,(H,35,39)/t25-,27-,29+,31-,32+/m0/s1
InChIKey
FMOXGWJZCUVKPL-DULSWYANSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-[(2-ethylsulfanylethylamino)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

690.2757 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.28298 256.6
[M+Na]+ 713.26492 254.2
[M-H]- 689.26842 266.7
[M+NH4]+ 708.30952 256.9
[M+K]+ 729.23886 257.3
[M+H-H2O]+ 673.27296 253.6
[M+HCOO]- 735.27390 260.8
[M+CH3COO]- 749.28955 275.7
[M+Na-2H]- 711.25037 255.3
[M]+ 690.27515 267.6
[M]- 690.27625 267.6
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.