CID 16073994

1,2-benzisoxazole-3-propanoic acid, 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]-.alpha.-methyl-, ethyl ester

Structural Information

Molecular Formula
C34H45N3O10S
SMILES
CCOC(=O)C(C)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/C34H45N3O10S/c1-5-43-32(39)22(4)15-27-26-17-24(11-12-30(26)47-36-27)48(41,42)37(18-21(2)3)19-29(38)28(16-23-9-7-6-8-10-23)35-34(40)46-31-20-45-33-25(31)13-14-44-33/h6-12,17,21-22,25,28-29,31,33,38H,5,13-16,18-20H2,1-4H3,(H,35,40)/t22?,25-,28-,29+,31-,33+/m0/s1
InChIKey
LIPSAQXJXJKQBU-ZLCFFQBQSA-N
Compound name
ethyl 3-[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]-1,2-benzoxazol-3-yl]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.2826 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.28988 257.7
[M+Na]+ 710.27182 254.0
[M-H]- 686.27532 268.7
[M+NH4]+ 705.31642 257.1
[M+K]+ 726.24576 260.1
[M+H-H2O]+ 670.27986 254.3
[M+HCOO]- 732.28080 263.2
[M+CH3COO]- 746.29645 275.7
[M+Na-2H]- 708.25727 265.4
[M]+ 687.28205 269.2
[M]- 687.28315 269.2
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.