PubChemLite - Euchrenone b3 (C27H26O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC5=C(C=C4OC)OCO5)C=CC(O2)(C)C)C

InChI

InChI=1S/C27H26O7/c1-14(2)6-7-15-23(28)22-24(29)18(17-10-20-21(33-13-32-20)11-19(17)30-5)12-31-26(22)16-8-9-27(3,4)34-25(15)16/h6,8-12,28H,7,13H2,1-5H3

InChIKey

AOFNFHUUIWLAAW-UHFFFAOYSA-N

Compound name

5-hydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]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]+	463.17513	213.8
[M+Na]+	485.15707	224.0
[M-H]-	461.16057	225.3
[M+NH4]+	480.20167	223.4
[M+K]+	501.13101	224.1
[M+H-H2O]+	445.16511	206.1
[M+HCOO]-	507.16605	225.2
[M+CH3COO]-	521.18170	223.6
[M+Na-2H]-	483.14252	215.2
[M]+	462.16730	223.3
[M]-	462.16840	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.17513

213.8

[M+Na]+

485.15707

224.0

[M-H]-

461.16057

225.3

[M+NH4]+

480.20167

223.4

[M+K]+

501.13101

224.1

[M+H-H2O]+

445.16511

206.1

[M+HCOO]-

507.16605

225.2

[M+CH3COO]-

521.18170

223.6

[M+Na-2H]-

483.14252

215.2

[M]+

462.16730

223.3

[M]-

462.16840

223.3

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

Euchrenone b3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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