CID 16077055

2-oxazolepropanoic acid, 4-[4-[[[(2r,3s)-3-[[[[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy]carbonyl]amino]-2-hydroxy-4-phenylbutyl](2-methylpropyl)amino]sulfonyl]phenyl]-, ethyl ester

Structural Information

Molecular Formula
C35H45N3O10S
SMILES
CCOC(=O)CCC1=NC(=CO1)C2=CC=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/C35H45N3O10S/c1-4-44-33(40)15-14-32-36-29(21-46-32)25-10-12-26(13-11-25)49(42,43)38(19-23(2)3)20-30(39)28(18-24-8-6-5-7-9-24)37-35(41)48-31-22-47-34-27(31)16-17-45-34/h5-13,21,23,27-28,30-31,34,39H,4,14-20,22H2,1-3H3,(H,37,41)/t27-,28-,30+,31-,34+/m0/s1
InChIKey
SMQHOQKNWLMNAW-MXRHPRINSA-N
Compound name
ethyl 3-[4-[4-[[(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]phenyl]-1,3-oxazol-2-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.2826 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.28988 259.1
[M+Na]+ 722.27182 254.6
[M-H]- 698.27532 272.1
[M+NH4]+ 717.31642 256.8
[M+K]+ 738.24576 260.0
[M+H-H2O]+ 682.27986 254.6
[M+HCOO]- 744.28080 265.6
[M+CH3COO]- 758.29645 276.2
[M+Na-2H]- 720.25727 253.0
[M]+ 699.28205 268.8
[M]- 699.28315 268.8
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.