CID 16074010

Carbamic acid, [(1s,2r)-2-hydroxy-3-[[[3-[[(propyloxycarbonyl)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
CCCOC(=O)NCC1=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/C33H44N4O10S/c1-4-13-44-32(39)34-17-27-25-16-23(10-11-29(25)47-36-27)48(41,42)37(18-21(2)3)19-28(38)26(15-22-8-6-5-7-9-22)35-33(40)46-30-20-45-31-24(30)12-14-43-31/h5-11,16,21,24,26,28,30-31,38H,4,12-15,17-20H2,1-3H3,(H,34,39)(H,35,40)/t24-,26-,28+,30-,31+/m0/s1
InChIKey
SEWDLSMCOTZGNU-OGDVMOLWSA-N
Compound name
propyl 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

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.28511 255.1
[M+Na]+ 711.26705 259.5
[M-H]- 687.27055 258.2
[M+NH4]+ 706.31165 259.4
[M+K]+ 727.24099 256.9
[M+H-H2O]+ 671.27509 250.9
[M+HCOO]- 733.27603 260.3
[M+CH3COO]- 747.29168 277.0
[M+Na-2H]- 709.25250 270.0
[M]+ 688.27728 284.7
[M]- 688.27838 284.7
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.