CID 16074015

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

Structural Information

Molecular Formula
C34H48N4O11S2
SMILES
CCS(=O)(=O)N(CCOC)CC1=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/C34H48N4O11S2/c1-5-50(41,42)37(14-16-45-4)20-29-27-18-25(11-12-31(27)49-36-29)51(43,44)38(19-23(2)3)21-30(39)28(17-24-9-7-6-8-10-24)35-34(40)48-32-22-47-33-26(32)13-15-46-33/h6-12,18,23,26,28,30,32-33,39H,5,13-17,19-22H2,1-4H3,(H,35,40)/t26-,28-,30+,32-,33+/m0/s1
InChIKey
RSLPDSFSMIXCOZ-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-[[ethylsulfonyl(2-methoxyethyl)amino]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

752.2761 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.28338 257.0
[M+Na]+ 775.26532 263.7
[M-H]- 751.26882 261.7
[M+NH4]+ 770.30992 262.4
[M+K]+ 791.23926 265.3
[M+H-H2O]+ 735.27336 245.1
[M+HCOO]- 797.27430 263.3
[M+CH3COO]- 811.28995 286.7
[M+Na-2H]- 773.25077 272.4
[M]+ 752.27555 290.8
[M]- 752.27665 290.8
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.