PubChemLite - 5,2',4'-trihydroxy-7-methoxy-6,3'-diprenylisoflavan (C26H32O5)

Structural Information

Molecular Formula

SMILES

CC(C)/C=C/C1=C(C=CC(=C1O)C2CC3=C(C(=C(C=C3OC2)OC)CC=C(C)C)O)O

InChI

InChI=1S/C26H32O5/c1-15(2)6-8-19-22(27)11-10-18(25(19)28)17-12-21-24(31-14-17)13-23(30-5)20(26(21)29)9-7-16(3)4/h6-8,10-11,13,15,17,27-29H,9,12,14H2,1-5H3/b8-6+

InChIKey

HWJXKLRHGKKFBY-SOFGYWHQSA-N

Compound name

4-[5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol

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]+	425.23226	206.9
[M+Na]+	447.21420	212.1
[M-H]-	423.21770	210.7
[M+NH4]+	442.25880	215.1
[M+K]+	463.18814	207.7
[M+H-H2O]+	407.22224	198.8
[M+HCOO]-	469.22318	217.6
[M+CH3COO]-	483.23883	227.9
[M+Na-2H]-	445.19965	202.1
[M]+	424.22443	208.3
[M]-	424.22553	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.23226

206.9

[M+Na]+

447.21420

212.1

[M-H]-

423.21770

210.7

[M+NH4]+

442.25880

215.1

[M+K]+

463.18814

207.7

[M+H-H2O]+

407.22224

198.8

[M+HCOO]-

469.22318

217.6

[M+CH3COO]-

483.23883

227.9

[M+Na-2H]-

445.19965

202.1

[M]+

424.22443

208.3

[M]-

424.22553

208.3

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

5,2',4'-trihydroxy-7-methoxy-6,3'-diprenylisoflavan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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