PubChemLite - Glyinflanin e (C25H28O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC(=C(C=C1O)O)C(=O)/C=C(/C2=CC(=C(C=C2)O)CC(C(=C)C)O)\O)C

InChI

InChI=1S/C25H28O6/c1-14(2)5-6-17-10-19(25(31)13-23(17)29)24(30)12-22(28)16-7-8-20(26)18(9-16)11-21(27)15(3)4/h5,7-10,12-13,21,26-29,31H,3,6,11H2,1-2,4H3/b22-12-

InChIKey

VYEJOOFTJRPOCV-UUYOSTAYSA-N

Compound name

(Z)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-hydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]prop-2-en-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]+	425.19588	201.7
[M+Na]+	447.17782	204.8
[M-H]-	423.18132	201.3
[M+NH4]+	442.22242	208.0
[M+K]+	463.15176	199.7
[M+H-H2O]+	407.18586	194.6
[M+HCOO]-	469.18680	211.6
[M+CH3COO]-	483.20245	222.9
[M+Na-2H]-	445.16327	192.7
[M]+	424.18805	200.1
[M]-	424.18915	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.19588

201.7

[M+Na]+

447.17782

204.8

[M-H]-

423.18132

201.3

[M+NH4]+

442.22242

208.0

[M+K]+

463.15176

199.7

[M+H-H2O]+

407.18586

194.6

[M+HCOO]-

469.18680

211.6

[M+CH3COO]-

483.20245

222.9

[M+Na-2H]-

445.16327

192.7

[M]+

424.18805

200.1

[M]-

424.18915

200.1

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

Glyinflanin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe