PubChemLite - Piperaduncin a (C29H30O7)

Structural Information

Molecular Formula

SMILES

CC(=CC(C1=C(C=CC(=C1)C(=O)OC)O)C2=C(C=C(C(=C2O)C(=O)CCC3=CC=CC=C3)O)OC)C

InChI

InChI=1S/C29H30O7/c1-17(2)14-21(20-15-19(29(34)36-4)11-13-22(20)30)26-25(35-3)16-24(32)27(28(26)33)23(31)12-10-18-8-6-5-7-9-18/h5-9,11,13-16,21,30,32-33H,10,12H2,1-4H3

InChIKey

UWDJCYWVPNETPR-UHFFFAOYSA-N

Compound name

methyl 3-[1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-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]+	491.20644	218.0
[M+Na]+	513.18838	221.6
[M-H]-	489.19188	223.5
[M+NH4]+	508.23298	222.5
[M+K]+	529.16232	218.1
[M+H-H2O]+	473.19642	208.2
[M+HCOO]-	535.19736	231.6
[M+CH3COO]-	549.21301	238.1
[M+Na-2H]-	511.17383	211.0
[M]+	490.19861	221.6
[M]-	490.19971	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.20644

218.0

[M+Na]+

513.18838

221.6

[M-H]-

489.19188

223.5

[M+NH4]+

508.23298

222.5

[M+K]+

529.16232

218.1

[M+H-H2O]+

473.19642

208.2

[M+HCOO]-

535.19736

231.6

[M+CH3COO]-

549.21301

238.1

[M+Na-2H]-

511.17383

211.0

[M]+

490.19861

221.6

[M]-

490.19971

221.6

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

Piperaduncin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe