PubChemLite - 2-(3,4-bis-methoxymethoxy-phenyl)-3,7-bis-methoxymethoxy-5-(3-methyl-but-2-enyloxy)-1-benzopyran-4-one (C28H34O11)

Structural Information

Molecular Formula

SMILES

CC(=CCOC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)OCOC)OCOC)OCOC)OCOC)C

InChI

InChI=1S/C28H34O11/c1-18(2)9-10-34-23-12-20(35-14-30-3)13-24-25(23)26(29)28(38-17-33-6)27(39-24)19-7-8-21(36-15-31-4)22(11-19)37-16-32-5/h7-9,11-13H,10,14-17H2,1-6H3

InChIKey

MSGWSXBAKKPJJL-UHFFFAOYSA-N

Compound name

2-[3,4-bis(methoxymethoxy)phenyl]-3,7-bis(methoxymethoxy)-5-(3-methylbut-2-enoxy)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]+	547.21738	227.7
[M+Na]+	569.19932	233.2
[M-H]-	545.20282	235.5
[M+NH4]+	564.24392	232.0
[M+K]+	585.17326	235.2
[M+H-H2O]+	529.20736	215.8
[M+HCOO]-	591.20830	246.6
[M+CH3COO]-	605.22395	251.9
[M+Na-2H]-	567.18477	227.5
[M]+	546.20955	246.7
[M]-	546.21065	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.21738

227.7

[M+Na]+

569.19932

233.2

[M-H]-

545.20282

235.5

[M+NH4]+

564.24392

232.0

[M+K]+

585.17326

235.2

[M+H-H2O]+

529.20736

215.8

[M+HCOO]-

591.20830

246.6

[M+CH3COO]-

605.22395

251.9

[M+Na-2H]-

567.18477

227.5

[M]+

546.20955

246.7

[M]-

546.21065

246.7

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

2-(3,4-bis-methoxymethoxy-phenyl)-3,7-bis-methoxymethoxy-5-(3-methyl-but-2-enyloxy)-1-benzopyran-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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