CID 480712

Schembl1603086

Structural Information

Molecular Formula
C39H47N3O14S
SMILES
CC(C)(CCCCOC(=O)OC1=CC=C(C=C1)[N+](=O)[O-])CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C39H47N3O14S/c1-39(2,17-6-7-18-51-38(45)55-28-12-10-27(11-13-28)42(46)47)24-41(57(48,49)29-14-15-33-34(21-29)54-25-53-33)22-32(43)31(20-26-8-4-3-5-9-26)40-37(44)56-35-23-52-36-30(35)16-19-50-36/h3-5,8-15,21,30-32,35-36,43H,6-7,16-20,22-25H2,1-2H3,(H,40,44)/t30-,31-,32+,35-,36+/m0/s1
InChIKey
VXAPUGREVIHRQD-NKUPVFRDSA-N
Compound name
[6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-5,5-dimethylhexyl] (4-nitrophenyl) carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

813.2779 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.28518 269.3
[M+Na]+ 836.26712 273.3
[M-H]- 812.27062 276.5
[M+NH4]+ 831.31172 275.4
[M+K]+ 852.24106 279.7
[M+H-H2O]+ 796.27516 259.2
[M+HCOO]- 858.27610 276.1
[M+CH3COO]- 872.29175 286.7
[M+Na-2H]- 834.25257 295.0
[M]+ 813.27735 310.2
[M]- 813.27845 310.2
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