CID 480427

Schembl1600519

Structural Information

Molecular Formula
C31H46N4O7S
SMILES
CC(C)(CCCCN)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)N
InChI
InChI=1S/C31H46N4O7S/c1-31(2,15-6-7-16-32)21-35(43(38,39)24-12-10-23(33)11-13-24)19-27(36)26(18-22-8-4-3-5-9-22)34-30(37)42-28-20-41-29-25(28)14-17-40-29/h3-5,8-13,25-29,36H,6-7,14-21,32-33H2,1-2H3,(H,34,37)/t25-,26-,27+,28-,29+/m0/s1
InChIKey
QJGFMSGKBLBDFX-WNJKUOTESA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

618.3087 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.31598 242.4
[M+Na]+ 641.29792 237.5
[M-H]- 617.30142 250.5
[M+NH4]+ 636.34252 243.5
[M+K]+ 657.27186 239.3
[M+H-H2O]+ 601.30596 235.6
[M+HCOO]- 663.30690 250.4
[M+CH3COO]- 677.32255 268.7
[M+Na-2H]- 639.28337 241.1
[M]+ 618.30815 245.0
[M]- 618.30925 245.0
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