PubChemLite - Ent-epiafzelechin(2a->7,4a->8)epiafzelechin 3-(4-hydroxybenzoic acid) (C37H28O12)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	665.16538	245.8
[M+Na]+	687.14732	252.3
[M-H]-	663.15082	244.0
[M+NH4]+	682.19192	249.1
[M+K]+	703.12126	246.6
[M+H-H2O]+	647.15536	237.0
[M+HCOO]-	709.15630	250.8
[M+CH3COO]-	723.17195	254.5
[M+Na-2H]-	685.13277	266.9
[M]+	664.15755	269.0
[M]-	664.15865	269.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.16538

245.8

[M+Na]+

687.14732

252.3

[M-H]-

663.15082

244.0

[M+NH4]+

682.19192

249.1

[M+K]+

703.12126

246.6

[M+H-H2O]+

647.15536

237.0

[M+HCOO]-

709.15630

250.8

[M+CH3COO]-

723.17195

254.5

[M+Na-2H]-

685.13277

266.9

[M]+

664.15755

269.0

[M]-

664.15865

269.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe