CID 16073968

Alanine, n-[[5-[[[(2r,3s)-3-[[[[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy]carbonyl]amino]-2-hydroxy-4-phenylbutyl](2-methylpropyl)amino]sulfonyl]-2-benzofuranyl]methyl]-, ethyl ester

Structural Information

Molecular Formula
C35H47N3O10S
SMILES
CCOC(=O)C(C)NCC1=CC2=C(O1)C=CC(=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/C35H47N3O10S/c1-5-44-33(40)23(4)36-18-26-16-25-17-27(11-12-31(25)47-26)49(42,43)38(19-22(2)3)20-30(39)29(15-24-9-7-6-8-10-24)37-35(41)48-32-21-46-34-28(32)13-14-45-34/h6-12,16-17,22-23,28-30,32,34,36,39H,5,13-15,18-21H2,1-4H3,(H,37,41)/t23?,28-,29-,30+,32-,34+/m0/s1
InChIKey
LYCOOALWBZKTNO-SCDJQJRPSA-N
Compound name
ethyl 2-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1-benzofuran-2-yl]methylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.2982 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.30548 261.5
[M+Na]+ 724.28742 266.3
[M-H]- 700.29092 267.2
[M+NH4]+ 719.33202 266.7
[M+K]+ 740.26136 271.4
[M+H-H2O]+ 684.29546 258.7
[M+HCOO]- 746.29640 267.5
[M+CH3COO]- 760.31205 281.3
[M+Na-2H]- 722.27287 280.1
[M]+ 701.29765 294.7
[M]- 701.29875 294.7
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.