CID 442455

Piperaduncin b

Structural Information

Molecular Formula
C29H30O8
SMILES
CC(C)([C@@H]1[C@H](C2=C(C=C(C(=C2O1)C(=O)CCC3=CC=CC=C3)O)OC)C4=C(C=CC(=C4)C(=O)OC)O)O
InChI
InChI=1S/C29H30O8/c1-29(2,34)27-23(18-14-17(28(33)36-4)11-13-19(18)30)25-22(35-3)15-21(32)24(26(25)37-27)20(31)12-10-16-8-6-5-7-9-16/h5-9,11,13-15,23,27,30,32,34H,10,12H2,1-4H3/t23-,27-/m0/s1
InChIKey
KGNWKZGVYSTAOX-HOFKKMOUSA-N
Compound name
methyl 4-hydroxy-3-[(2S,3S)-6-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-7-(3-phenylpropanoyl)-2,3-dihydro-1-benzofuran-3-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

506.19406 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.20134 221.1
[M+Na]+ 529.18328 225.8
[M-H]- 505.18678 228.9
[M+NH4]+ 524.22788 226.7
[M+K]+ 545.15722 224.3
[M+H-H2O]+ 489.19132 213.1
[M+HCOO]- 551.19226 233.0
[M+CH3COO]- 565.20791 240.2
[M+Na-2H]- 527.16873 217.9
[M]+ 506.19351 226.9
[M]- 506.19461 226.9
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