PubChemLite - Albanin b (C25H24O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)CO)O)C4=C(C=C(C=C4)O)O)C

InChI

InChI=1S/C25H24O7/c1-13(2)4-6-17-22(30)21-19(29)11-20-16(8-9-25(3,12-26)32-20)24(21)31-23(17)15-7-5-14(27)10-18(15)28/h4-5,7-11,26-29H,6,12H2,1-3H3

InChIKey

PUYSPXIEVCRSAN-UHFFFAOYSA-N

Compound name

2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(hydroxymethyl)-8-methyl-3-(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]+	437.15948	206.0
[M+Na]+	459.14142	215.1
[M-H]-	435.14492	211.6
[M+NH4]+	454.18602	214.6
[M+K]+	475.11536	212.4
[M+H-H2O]+	419.14946	197.4
[M+HCOO]-	481.15040	216.6
[M+CH3COO]-	495.16605	226.9
[M+Na-2H]-	457.12687	207.8
[M]+	436.15165	210.6
[M]-	436.15275	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.15948

206.0

[M+Na]+

459.14142

215.1

[M-H]-

435.14492

211.6

[M+NH4]+

454.18602

214.6

[M+K]+

475.11536

212.4

[M+H-H2O]+

419.14946

197.4

[M+HCOO]-

481.15040

216.6

[M+CH3COO]-

495.16605

226.9

[M+Na-2H]-

457.12687

207.8

[M]+

436.15165

210.6

[M]-

436.15275

210.6

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

Albanin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe