CID 10439828

Manassantin b

Structural Information

Molecular Formula
C41H48O11
SMILES
C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O[C@H](C)[C@@H](C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)O[C@H](C)[C@@H](C6=CC(=C(C=C6)OC)OC)O)OC)C
InChI
InChI=1S/C41H48O11/c1-22-23(2)41(29-12-16-33(36(20-29)47-8)51-25(4)39(43)27-10-14-31-37(18-27)49-21-48-31)52-40(22)28-11-15-32(35(19-28)46-7)50-24(3)38(42)26-9-13-30(44-5)34(17-26)45-6/h9-20,22-25,38-43H,21H2,1-8H3/t22-,23-,24-,25-,38+,39+,40+,41+/m1/s1
InChIKey
GSWZMFDCPMPHDL-FZBBBUCASA-N
Compound name
(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

117
Patents

716.31964 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.32692 270.1
[M+Na]+ 739.30886 269.4
[M-H]- 715.31236 285.7
[M+NH4]+ 734.35346 265.7
[M+K]+ 755.28280 274.6
[M+H-H2O]+ 699.31690 261.4
[M+HCOO]- 761.31784 276.9
[M+CH3COO]- 775.33349 283.1
[M+Na-2H]- 737.29431 257.7
[M]+ 716.31909 281.2
[M]- 716.32019 281.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe