PubChemLite - Kanzonol y (C25H30O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC(=C(C=C1O)O)C(=O)[C@@H](CC2=CC(=C(C=C2)O)CC=C(C)C)O)C

InChI

InChI=1S/C25H30O5/c1-15(2)5-8-18-11-17(7-10-21(18)26)12-24(29)25(30)20-13-19(9-6-16(3)4)22(27)14-23(20)28/h5-7,10-11,13-14,24,26-29H,8-9,12H2,1-4H3/t24-/m1/s1

InChIKey

DKIYWPRXYDNQFG-XMMPIXPASA-N

Compound name

(2R)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propan-1-one

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]+	411.21660	200.8
[M+Na]+	433.19854	204.6
[M-H]-	409.20204	201.8
[M+NH4]+	428.24314	208.8
[M+K]+	449.17248	199.2
[M+H-H2O]+	393.20658	193.4
[M+HCOO]-	455.20752	212.9
[M+CH3COO]-	469.22317	222.2
[M+Na-2H]-	431.18399	193.2
[M]+	410.20877	200.8
[M]-	410.20987	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.21660

200.8

[M+Na]+

433.19854

204.6

[M-H]-

409.20204

201.8

[M+NH4]+

428.24314

208.8

[M+K]+

449.17248

199.2

[M+H-H2O]+

393.20658

193.4

[M+HCOO]-

455.20752

212.9

[M+CH3COO]-

469.22317

222.2

[M+Na-2H]-

431.18399

193.2

[M]+

410.20877

200.8

[M]-

410.20987

200.8

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

Kanzonol y

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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