PubChemLite - Erysenegalensein n (C25H26O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C(=C(C2=C1OC=C(C2=O)C3=C(C=C(C=C3)O)O)O)CC(C(=C)C)O)O)C

InChI

InChI=1S/C25H26O7/c1-12(2)5-7-16-22(29)17(10-19(27)13(3)4)23(30)21-24(31)18(11-32-25(16)21)15-8-6-14(26)9-20(15)28/h5-6,8-9,11,19,26-30H,3,7,10H2,1-2,4H3

InChIKey

LFMQYXZSJKQEKQ-UHFFFAOYSA-N

Compound name

3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-8-(3-methylbut-2-enyl)chromen-4-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]+	439.17513	205.2
[M+Na]+	461.15707	211.9
[M-H]-	437.16057	207.7
[M+NH4]+	456.20167	211.3
[M+K]+	477.13101	208.1
[M+H-H2O]+	421.16511	197.4
[M+HCOO]-	483.16605	215.4
[M+CH3COO]-	497.18170	227.7
[M+Na-2H]-	459.14252	200.4
[M]+	438.16730	207.7
[M]-	438.16840	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.17513

205.2

[M+Na]+

461.15707

211.9

[M-H]-

437.16057

207.7

[M+NH4]+

456.20167

211.3

[M+K]+

477.13101

208.1

[M+H-H2O]+

421.16511

197.4

[M+HCOO]-

483.16605

215.4

[M+CH3COO]-

497.18170

227.7

[M+Na-2H]-

459.14252

200.4

[M]+

438.16730

207.7

[M]-

438.16840

207.7

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

Erysenegalensein n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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