CID 480360

Schembl12709647

Structural Information

Molecular Formula
C32H45N3O10S
SMILES
CC(C)(CCOC(=O)NC)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/C32H45N3O10S/c1-32(2,15-17-43-30(37)33-3)21-35(46(39,40)24-12-10-23(41-4)11-13-24)19-27(36)26(18-22-8-6-5-7-9-22)34-31(38)45-28-20-44-29-25(28)14-16-42-29/h5-13,25-29,36H,14-21H2,1-4H3,(H,33,37)(H,34,38)/t25-,26-,27+,28-,29+/m0/s1
InChIKey
QZOUODWCZFTNRN-WNJKUOTESA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2,2-dimethyl-4-(methylcarbamoyloxy)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

663.2826 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.28988 250.0
[M+Na]+ 686.27182 244.3
[M-H]- 662.27532 259.0
[M+NH4]+ 681.31642 249.6
[M+K]+ 702.24576 249.1
[M+H-H2O]+ 646.27986 243.7
[M+HCOO]- 708.28080 257.6
[M+CH3COO]- 722.29645 272.3
[M+Na-2H]- 684.25727 250.1
[M]+ 663.28205 258.0
[M]- 663.28315 258.0
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