CID 16074013

Carbamic acid, [(1s,2r)-3-[[[3-[[(ethoxycarbonyl)(2-methoxyethyl)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
C35H48N4O11S
SMILES
CCOC(=O)N(CCOC)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/C35H48N4O11S/c1-5-46-35(42)38(14-16-45-4)20-29-27-18-25(11-12-31(27)50-37-29)51(43,44)39(19-23(2)3)21-30(40)28(17-24-9-7-6-8-10-24)36-34(41)49-32-22-48-33-26(32)13-15-47-33/h6-12,18,23,26,28,30,32-33,40H,5,13-17,19-22H2,1-4H3,(H,36,41)/t26-,28-,30+,32-,33+/m0/s1
InChIKey
LOFWJEQLWDHCPJ-MHAFRWMWSA-N
Compound name
ethyl N-[[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]-N-(2-methoxyethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.304 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.31128 260.7
[M+Na]+ 755.29322 264.8
[M-H]- 731.29672 264.8
[M+NH4]+ 750.33782 265.1
[M+K]+ 771.26716 268.3
[M+H-H2O]+ 715.30126 247.5
[M+HCOO]- 777.30220 266.0
[M+CH3COO]- 791.31785 286.7
[M+Na-2H]- 753.27867 276.7
[M]+ 732.30345 292.0
[M]- 732.30455 292.0
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.