CID 16073969

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

Structural Information

Molecular Formula
C32H41N3O9S
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=C5CNC(=O)C
InChI
InChI=1S/C32H41N3O9S/c1-20(2)16-35(45(39,40)24-9-10-29-26(14-24)23(18-42-29)15-33-21(3)36)17-28(37)27(13-22-7-5-4-6-8-22)34-32(38)44-30-19-43-31-25(30)11-12-41-31/h4-10,14,18,20,25,27-28,30-31,37H,11-13,15-17,19H2,1-3H3,(H,33,36)(H,34,38)/t25-,27-,28+,30-,31+/m0/s1
InChIKey
CVDDWNPSFCPGJX-OSXRZYMSSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-(acetamidomethyl)-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

643.25635 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.26363 249.0
[M+Na]+ 666.24557 246.2
[M-H]- 642.24907 261.2
[M+NH4]+ 661.29017 251.4
[M+K]+ 682.21951 251.1
[M+H-H2O]+ 626.25361 245.7
[M+HCOO]- 688.25455 257.9
[M+CH3COO]- 702.27020 270.4
[M+Na-2H]- 664.23102 246.2
[M]+ 643.25580 258.1
[M]- 643.25690 258.1
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.