CID 16074006

[5-[[(2r,3s)-3-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenyl-butyl]-isobutyl-sulfamoyl]-1,2-benzoxazol-3-yl]methyl 2,2-dimethylpropanoate

Structural Information

Molecular Formula
C34H45N3O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)ON=C5COC(=O)C(C)(C)C
InChI
InChI=1S/C34H45N3O10S/c1-21(2)17-37(48(41,42)23-11-12-29-25(16-23)27(36-47-29)19-45-32(39)34(3,4)5)18-28(38)26(15-22-9-7-6-8-10-22)35-33(40)46-30-20-44-31-24(30)13-14-43-31/h6-12,16,21,24,26,28,30-31,38H,13-15,17-20H2,1-5H3,(H,35,40)/t24-,26-,28+,30-,31+/m0/s1
InChIKey
MZXHBBCGZMEFLF-OGDVMOLWSA-N
Compound name
[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]methyl 2,2-dimethylpropanoate
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 255.8
[M+Na]+ 710.27182 252.7
[M-H]- 686.27532 267.1
[M+NH4]+ 705.31642 255.6
[M+K]+ 726.24576 259.2
[M+H-H2O]+ 670.27986 253.2
[M+HCOO]- 732.28080 260.9
[M+CH3COO]- 746.29645 274.8
[M+Na-2H]- 708.25727 263.1
[M]+ 687.28205 267.4
[M]- 687.28315 267.4
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.