CID 129901564

5-[4-[3-hydroxy-4-[(1r,2s)-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-methyl-ethoxy]-5-methoxy-phenyl]-2,3-dimethyl-butyl]-2,3-dimethoxy-phenol

Structural Information

Molecular Formula
C31H40O9
SMILES
C[C@H]([C@H](C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC(C)C(C)CC3=CC(=C(C(=C3)OC)OC)O)O
InChI
InChI=1S/C31H40O9/c1-17(10-20-12-24(33)30(39-7)27(14-20)37-5)18(2)11-21-13-25(34)31(28(15-21)38-6)40-19(3)29(35)22-8-9-23(32)26(16-22)36-4/h8-9,12-19,29,32-35H,10-11H2,1-7H3/t17?,18?,19-,29-/m1/s1
InChIKey
YPCUQCCUPSSOBO-RTFWNTMQSA-N
Compound name
5-[4-[3-hydroxy-4-[(1S,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-5-methoxyphenyl]-2,3-dimethylbutyl]-2,3-dimethoxyphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.2672 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.27448 234.1
[M+Na]+ 579.25642 236.1
[M-H]- 555.25992 238.3
[M+NH4]+ 574.30102 235.5
[M+K]+ 595.23036 236.0
[M+H-H2O]+ 539.26446 223.6
[M+HCOO]- 601.26540 245.0
[M+CH3COO]- 615.28105 252.0
[M+Na-2H]- 577.24187 224.9
[M]+ 556.26665 242.5
[M]- 556.26775 242.5
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

No patent data available for this compound.