CID 44257185

8-trans-[2-(6-benzoyloxy-4-hydroxy-2-methoxy-3-methylphenyl)ethenyl]-5-methoxyflavan-7-ol

Structural Information

Molecular Formula
C33H30O7
SMILES
CC1=C(C(=C(C=C1O)OC(=O)C2=CC=CC=C2)/C=C/C3=C4C(=C(C=C3O)OC)CC[C@H](O4)C5=CC=CC=C5)OC
InChI
InChI=1S/C33H30O7/c1-20-26(34)18-30(40-33(36)22-12-8-5-9-13-22)25(31(20)38-3)15-14-23-27(35)19-29(37-2)24-16-17-28(39-32(23)24)21-10-6-4-7-11-21/h4-15,18-19,28,34-35H,16-17H2,1-3H3/b15-14+/t28-/m0/s1
InChIKey
YKHFNHVQGRPOOZ-ZJYVBTJHSA-N
Compound name
[5-hydroxy-2-[(E)-2-[(2S)-7-hydroxy-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-8-yl]ethenyl]-3-methoxy-4-methylphenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.19916 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.20644 234.4
[M+Na]+ 561.18838 239.2
[M-H]- 537.19188 245.5
[M+NH4]+ 556.23298 236.8
[M+K]+ 577.16232 235.8
[M+H-H2O]+ 521.19642 221.4
[M+HCOO]- 583.19736 247.2
[M+CH3COO]- 597.21301 247.9
[M+Na-2H]- 559.17383 231.3
[M]+ 538.19861 237.6
[M]- 538.19971 237.6
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.