PubChemLite - (3r)-2',4'-dihydroxy-5-methoxy-6'',6''-dimethyl-3'-prenyl-4'',5''-dihydroxypyrano[2'',3'':7,6]isoflavan (C26H32O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C=C4C(=C3OC)CCC(O4)(C)C)OC2)O)C

InChI

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

InChIKey

JRVDUBFSQWHYRJ-UHFFFAOYSA-N

Compound name

4-(5-methoxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-g]chromen-7-yl)-2-(3-methylbut-2-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	206.6
[M+Na]+	447.21420	212.8
[M-H]-	423.21770	213.1
[M+NH4]+	442.25880	217.0
[M+K]+	463.18814	210.2
[M+H-H2O]+	407.22224	197.8
[M+HCOO]-	469.22318	215.2
[M+CH3COO]-	483.23883	229.1
[M+Na-2H]-	445.19965	206.2
[M]+	424.22443	208.0
[M]-	424.22553	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.23226

206.6

[M+Na]+

447.21420

212.8

[M-H]-

423.21770

213.1

[M+NH4]+

442.25880

217.0

[M+K]+

463.18814

210.2

[M+H-H2O]+

407.22224

197.8

[M+HCOO]-

469.22318

215.2

[M+CH3COO]-

483.23883

229.1

[M+Na-2H]-

445.19965

206.2

[M]+

424.22443

208.0

[M]-

424.22553

208.0

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

(3r)-2',4'-dihydroxy-5-methoxy-6'',6''-dimethyl-3'-prenyl-4'',5''-dihydroxypyrano[2'',3'':7,6]isoflavan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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