CID 85245874

Ent-epiafzelechin(2a->7,4a->8)epiafzelechin 3-(4-hydroxybenzoic acid)

Structural Information

Molecular Formula
C37H28O12
SMILES
C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)OC(=O)C7=CC=C(C=C7)O)O)C8=CC=C(C=C8)O)O
InChI
InChI=1S/C37H28O12/c38-20-7-1-17(2-8-20)33-27(44)15-24-25(42)16-29-31(34(24)46-33)32-30-26(43)13-23(41)14-28(30)48-37(49-29,19-5-11-22(40)12-6-19)35(32)47-36(45)18-3-9-21(39)10-4-18/h1-14,16,27,32-33,35,38-44H,15H2
InChIKey
DQRKXIHYAURKFL-UHFFFAOYSA-N
Compound name
[6,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-yl] 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

664.1581 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.16538 248.8
[M+Na]+ 687.14732 250.6
[M+NH4]+ 682.19192 249.7
[M+K]+ 703.12126 257.0
[M-H]- 663.15082 244.8
[M+Na-2H]- 685.13277 266.9
[M]+ 664.15755 248.0
[M]- 664.15865 248.0
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