PubChemLite - Isochapelieric acid methyl ester (C26H28O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H](OC2=C(C1=O)C(=C3C=CC(OC3=C2C(CC(=O)OC)C4=CC=CC=C4)(C)C)O)C

InChI

InChI=1S/C26H28O6/c1-14-15(2)31-25-20(18(13-19(27)30-5)16-9-7-6-8-10-16)24-17(11-12-26(3,4)32-24)23(29)21(25)22(14)28/h6-12,14-15,18,29H,13H2,1-5H3/t14-,15+,18?/m0/s1

InChIKey

RAHPEWVPJAMHRZ-DYNVDGSKSA-N

Compound name

methyl 3-[(7S,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenylpropanoate

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]+	437.19588	206.2
[M+Na]+	459.17782	213.4
[M-H]-	435.18132	214.5
[M+NH4]+	454.22242	216.5
[M+K]+	475.15176	212.5
[M+H-H2O]+	419.18586	197.2
[M+HCOO]-	481.18680	217.1
[M+CH3COO]-	495.20245	233.5
[M+Na-2H]-	457.16327	206.3
[M]+	436.18805	210.9
[M]-	436.18915	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.19588

206.2

[M+Na]+

459.17782

213.4

[M-H]-

435.18132

214.5

[M+NH4]+

454.22242

216.5

[M+K]+

475.15176

212.5

[M+H-H2O]+

419.18586

197.2

[M+HCOO]-

481.18680

217.1

[M+CH3COO]-

495.20245

233.5

[M+Na-2H]-

457.16327

206.3

[M]+

436.18805

210.9

[M]-

436.18915

210.9

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

Isochapelieric acid methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe