PubChemLite - Maysin 3'-methyl ether (C28H30O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(=O)C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)C)O)O)O)O

InChI

InChI=1S/C28H30O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20,23-29,31-32,34-37H,1-3H3

InChIKey

OKTXLUXOQRQVRH-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[4-hydroxy-6-methyl-5-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]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]+	591.17088	236.2
[M+Na]+	613.15282	240.7
[M-H]-	589.15632	232.4
[M+NH4]+	608.19742	237.9
[M+K]+	629.12676	235.0
[M+H-H2O]+	573.16086	229.0
[M+HCOO]-	635.16180	239.9
[M+CH3COO]-	649.17745	243.9
[M+Na-2H]-	611.13827	259.8
[M]+	590.16305	247.2
[M]-	590.16415	247.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.17088

236.2

[M+Na]+

613.15282

240.7

[M-H]-

589.15632

232.4

[M+NH4]+

608.19742

237.9

[M+K]+

629.12676

235.0

[M+H-H2O]+

573.16086

229.0

[M+HCOO]-

635.16180

239.9

[M+CH3COO]-

649.17745

243.9

[M+Na-2H]-

611.13827

259.8

[M]+

590.16305

247.2

[M]-

590.16415

247.2

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

Maysin 3'-methyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe