PubChemLite - Lonchocarpol b (C25H30O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)CC(C(C)(C)O)O)O)C

InChI

InChI=1S/C25H30O7/c1-13(2)5-10-16-22(29)17(11-20(28)25(3,4)31)24-21(23(16)30)18(27)12-19(32-24)14-6-8-15(26)9-7-14/h5-9,19-20,26,28-31H,10-12H2,1-4H3

InChIKey

HSPZURODGUDKAX-UHFFFAOYSA-N

Compound name

8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-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]+	443.20644	206.7
[M+Na]+	465.18838	211.1
[M-H]-	441.19188	208.2
[M+NH4]+	460.23298	212.5
[M+K]+	481.16232	208.1
[M+H-H2O]+	425.19642	199.7
[M+HCOO]-	487.19736	213.4
[M+CH3COO]-	501.21301	227.1
[M+Na-2H]-	463.17383	203.6
[M]+	442.19861	206.9
[M]-	442.19971	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.20644

206.7

[M+Na]+

465.18838

211.1

[M-H]-

441.19188

208.2

[M+NH4]+

460.23298

212.5

[M+K]+

481.16232

208.1

[M+H-H2O]+

425.19642

199.7

[M+HCOO]-

487.19736

213.4

[M+CH3COO]-

501.21301

227.1

[M+Na-2H]-

463.17383

203.6

[M]+

442.19861

206.9

[M]-

442.19971

206.9

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

Lonchocarpol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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