Ax-4''-hydroxy-3-'-methoxymaysin (C28H32O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)OC)O)OC5C(C(C(C(O5)C)O)O)O)O)O

InChI

InChI=1S/C28H32O14/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/h4-10,20-21,23-29,31-37H,1-3H3

InChIKey

KLULJHGQHYLYGV-UHFFFAOYSA-N

Compound name

6-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)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]+	593.186476	236.1
[M+Na]+	615.168418	240.7
[M-H]-	591.171924	232.0
[M+NH4]+	610.213023	237.8
[M+K]+	631.142358	235.5
[M+H-H2O]+	575.176460	229.0
[M+HCOO]-	637.177401	239.8
[M+CH3COO]-	651.193051	243.8
[M+Na-2H]-	613.153866	259.9
[M]+	592.17865142	247.0
[M]-	592.17974858	247.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.186476

236.1

[M+Na]+

615.168418

240.7

[M-H]-

591.171924

232.0

[M+NH4]+

610.213023

237.8

[M+K]+

631.142358

235.5

[M+H-H2O]+

575.176460

229.0

[M+HCOO]-

637.177401

239.8

[M+CH3COO]-

651.193051

243.8

[M+Na-2H]-

613.153866

259.9

[M]+

592.17865142

247.0

[M]-

592.17974858

247.0

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

Ax-4''-hydroxy-3-'-methoxymaysin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe