CID 16073964

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

Structural Information

Molecular Formula
C30H38N2O8S
SMILES
CC1=CC2=C(O1)C=CC(=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/C30H38N2O8S/c1-19(2)16-32(41(35,36)23-9-10-27-22(15-23)13-20(3)39-27)17-26(33)25(14-21-7-5-4-6-8-21)31-30(34)40-28-18-38-29-24(28)11-12-37-29/h4-10,13,15,19,24-26,28-29,33H,11-12,14,16-18H2,1-3H3,(H,31,34)/t24-,25-,26+,28-,29+/m0/s1
InChIKey
CZJRHZOWYUDLND-UEISNRSOSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1-benzofuran-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.23486 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.24214 237.9
[M+Na]+ 609.22408 237.8
[M-H]- 585.22758 250.7
[M+NH4]+ 604.26868 243.4
[M+K]+ 625.19802 241.5
[M+H-H2O]+ 569.23212 235.0
[M+HCOO]- 631.23306 247.4
[M+CH3COO]- 645.24871 257.6
[M+Na-2H]- 607.20953 234.6
[M]+ 586.23431 247.1
[M]- 586.23541 247.1
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.