CID 16074005

Carbamic acid, [(1s,2r)-2-hydroxy-3-[[[3-[[(ethoxycarbonyl)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
C32H42N4O10S
SMILES
CCOC(=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/C32H42N4O10S/c1-4-42-31(38)33-16-26-24-15-22(10-11-28(24)46-35-26)47(40,41)36(17-20(2)3)18-27(37)25(14-21-8-6-5-7-9-21)34-32(39)45-29-19-44-30-23(29)12-13-43-30/h5-11,15,20,23,25,27,29-30,37H,4,12-14,16-19H2,1-3H3,(H,33,38)(H,34,39)/t23-,25-,27+,29-,30+/m0/s1
InChIKey
JWDVRJZOSWHQFX-YFIPQVRISA-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]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.26215 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.26943 251.0
[M+Na]+ 697.25137 256.7
[M-H]- 673.25487 255.4
[M+NH4]+ 692.29597 250.8
[M+K]+ 713.22531 253.5
[M+H-H2O]+ 657.25941 247.1
[M+HCOO]- 719.26035 257.6
[M+CH3COO]- 733.27600 274.4
[M+Na-2H]- 695.23682 267.2
[M]+ 674.26160 281.9
[M]- 674.26270 281.9
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.