CID 480328

Schembl1600689

Structural Information

Molecular Formula
C32H42N4O8S
SMILES
CC(=O)NC1=CC(=CC=C1)S(=O)(=O)N(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)CC(C)(C)CCC#N
InChI
InChI=1S/C32H42N4O8S/c1-22(37)34-24-11-7-12-25(18-24)45(40,41)36(21-32(2,3)14-8-15-33)19-28(38)27(17-23-9-5-4-6-10-23)35-31(39)44-29-20-43-30-26(29)13-16-42-30/h4-7,9-12,18,26-30,38H,8,13-14,16-17,19-21H2,1-3H3,(H,34,37)(H,35,39)/t26-,27-,28+,29-,30+/m0/s1
InChIKey
CRGRXVHGIXYAEN-FVYAUOJASA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(3-acetamidophenyl)sulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

642.27234 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.27962 260.9
[M+Na]+ 665.26156 259.8
[M-H]- 641.26506 267.5
[M+NH4]+ 660.30616 261.0
[M+K]+ 681.23550 259.6
[M+H-H2O]+ 625.26960 247.4
[M+HCOO]- 687.27054 265.1
[M+CH3COO]- 701.28619 272.4
[M+Na-2H]- 663.24701 257.7
[M]+ 642.27179 259.9
[M]- 642.27289 259.9
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.