PubChemLite - Maduralacton (C26H18O9)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2C(=C1O)C(=O)C3=C(C4=C(C5=C(C6=C(COC6=O)C=C5CC4)O)C(=C3C2=O)O)OC)O

InChI

InChI=1S/C26H18O9/c1-8-13(27)6-12-17(20(8)28)24(32)19-18(21(12)29)23(31)16-11(25(19)34-2)4-3-9-5-10-7-35-26(33)15(10)22(30)14(9)16/h5-6,27-28,30-31H,3-4,7H2,1-2H3

InChIKey

NCYYKJXRSGKFIM-UHFFFAOYSA-N

Compound name

6,8,13,16-tetrahydroxy-2-methoxy-7-methyl-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione

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]+	475.10238	206.5
[M+Na]+	497.08432	216.7
[M-H]-	473.08782	211.5
[M+NH4]+	492.12892	217.5
[M+K]+	513.05826	213.7
[M+H-H2O]+	457.09236	199.6
[M+HCOO]-	519.09330	213.4
[M+CH3COO]-	533.10895	214.6
[M+Na-2H]-	495.06977	206.5
[M]+	474.09455	211.9
[M]-	474.09565	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.10238

206.5

[M+Na]+

497.08432

216.7

[M-H]-

473.08782

211.5

[M+NH4]+

492.12892

217.5

[M+K]+

513.05826

213.7

[M+H-H2O]+

457.09236

199.6

[M+HCOO]-

519.09330

213.4

[M+CH3COO]-

533.10895

214.6

[M+Na-2H]-

495.06977

206.5

[M]+

474.09455

211.9

[M]-

474.09565

211.9

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

Maduralacton

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe