CID 16074000

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

Structural Information

Molecular Formula
C33H44N4O10S
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=C5CNC(=O)OC(C)C
InChI
InChI=1S/C33H44N4O10S/c1-20(2)17-37(48(41,42)23-10-11-29-25(15-23)27(36-47-29)16-34-32(39)45-21(3)4)18-28(38)26(14-22-8-6-5-7-9-22)35-33(40)46-30-19-44-31-24(30)12-13-43-31/h5-11,15,20-21,24,26,28,30-31,38H,12-14,16-19H2,1-4H3,(H,34,39)(H,35,40)/t24-,26-,28+,30-,31+/m0/s1
InChIKey
RAKNCYFRMHYZTN-OGDVMOLWSA-N
Compound name
propan-2-yl 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]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.27783 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.28511 253.9
[M+Na]+ 711.26705 258.3
[M-H]- 687.27055 257.9
[M+NH4]+ 706.31165 258.5
[M+K]+ 727.24099 262.6
[M+H-H2O]+ 671.27509 240.6
[M+HCOO]- 733.27603 259.5
[M+CH3COO]- 747.29168 277.9
[M+Na-2H]- 709.25250 270.0
[M]+ 688.27728 286.0
[M]- 688.27838 286.0
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.