PubChemLite - Refchem:1093054 (C26H30O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)C(C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C

InChI

InChI=1S/C26H30O7/c1-13(2)6-7-15(14(3)4)10-18-20(29)12-21(32-5)22-23(30)24(31)26(33-25(18)22)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,24,26-29,31H,3,7,10H2,1-2,4-5H3

InChIKey

QKEDJCCCNZWOBS-UHFFFAOYSA-N

Compound name

2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-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]+	455.20644	209.8
[M+Na]+	477.18838	214.8
[M-H]-	453.19188	212.6
[M+NH4]+	472.23298	215.8
[M+K]+	493.16232	211.6
[M+H-H2O]+	437.19642	202.1
[M+HCOO]-	499.19736	218.4
[M+CH3COO]-	513.21301	233.2
[M+Na-2H]-	475.17383	203.5
[M]+	454.19861	211.7
[M]-	454.19971	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.20644

209.8

[M+Na]+

477.18838

214.8

[M-H]-

453.19188

212.6

[M+NH4]+

472.23298

215.8

[M+K]+

493.16232

211.6

[M+H-H2O]+

437.19642

202.1

[M+HCOO]-

499.19736

218.4

[M+CH3COO]-

513.21301

233.2

[M+Na-2H]-

475.17383

203.5

[M]+

454.19861

211.7

[M]-

454.19971

211.7

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

Refchem:1093054

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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