CID 480374

Schembl12709708

Structural Information

Molecular Formula
C31H43N3O10S
SMILES
CC(C)(CCOC(=O)N)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=CC=C(C=C4)OC
InChI
InChI=1S/C31H43N3O10S/c1-31(2,14-16-42-29(32)36)20-34(45(38,39)23-11-9-22(40-3)10-12-23)18-26(35)25(17-21-7-5-4-6-8-21)33-30(37)44-27-19-43-28-24(27)13-15-41-28/h4-12,24-28,35H,13-20H2,1-3H3,(H2,32,36)(H,33,37)/t24-,25-,26+,27-,28+/m0/s1
InChIKey
CLPJVXJORJMLAK-AJIIGFCHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-carbamoyloxy-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

649.2669 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.27418 245.7
[M+Na]+ 672.25612 240.4
[M-H]- 648.25962 254.4
[M+NH4]+ 667.30072 245.6
[M+K]+ 688.23006 245.1
[M+H-H2O]+ 632.26416 239.6
[M+HCOO]- 694.26510 253.0
[M+CH3COO]- 708.28075 270.0
[M+Na-2H]- 670.24157 245.3
[M]+ 649.26635 252.6
[M]- 649.26745 252.6
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

patents stripe