CID 16073966

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-3-[[2-(bromomethyl)benzofuran-5-yl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C30H37BrN2O8S
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)OC(=C5)CBr
InChI
InChI=1S/C30H37BrN2O8S/c1-19(2)16-33(42(36,37)23-8-9-27-21(14-23)13-22(15-31)40-27)17-26(34)25(12-20-6-4-3-5-7-20)32-30(35)41-28-18-39-29-24(28)10-11-38-29/h3-9,13-14,19,24-26,28-29,34H,10-12,15-18H2,1-2H3,(H,32,35)/t24-,25-,26+,28-,29+/m0/s1
InChIKey
NPGFWWQKGIAQEI-UEISNRSOSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-(bromomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.1454 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.15268 247.6
[M+Na]+ 687.13462 249.8
[M-H]- 663.13812 261.7
[M+NH4]+ 682.17922 254.1
[M+K]+ 703.10856 246.6
[M+H-H2O]+ 647.14266 249.9
[M+HCOO]- 709.14360 255.1
[M+CH3COO]- 723.15925 261.7
[M+Na-2H]- 685.12007 245.1
[M]+ 664.14485 273.6
[M]- 664.14595 273.6
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.