CID 16074024

Carbamic acid, [(1s,2r)-3-[[[3-[[[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl]amino]methyl]-1,2-benzisoxazol-5-yl]sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl ester

Structural Information

Molecular Formula
C36H51N5O10S
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=C5CNCCNC(=O)OC(C)(C)C
InChI
InChI=1S/C36H51N5O10S/c1-23(2)20-41(21-30(42)28(17-24-9-7-6-8-10-24)39-35(44)49-32-22-48-33-26(32)13-16-47-33)52(45,46)25-11-12-31-27(18-25)29(40-51-31)19-37-14-15-38-34(43)50-36(3,4)5/h6-12,18,23,26,28,30,32-33,37,42H,13-17,19-22H2,1-5H3,(H,38,43)(H,39,44)/t26-,28-,30+,32-,33+/m0/s1
InChIKey
MMAONYBJUWRDMU-MHAFRWMWSA-N
Compound name
tert-butyl N-[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]-1,2-benzoxazol-3-yl]methylamino]ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.3357 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.34298 266.2
[M+Na]+ 768.32492 270.9
[M-H]- 744.32842 269.7
[M+NH4]+ 763.36952 270.7
[M+K]+ 784.29886 275.3
[M+H-H2O]+ 728.33296 252.4
[M+HCOO]- 790.33390 271.4
[M+CH3COO]- 804.34955 290.0
[M+Na-2H]- 766.31037 283.2
[M]+ 745.33515 297.8
[M]- 745.33625 297.8
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.