PubChemLite - Madurahydroxylactone (C26H18O10)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2C(=C1O)C(=O)C3=C(C4=C(C5=C(C6=C(C=C5CC4)C(OC6=O)O)O)C(=C3C2=O)O)OC)O

InChI

InChI=1S/C26H18O10/c1-7-12(27)6-10-15(19(7)28)23(32)18-17(20(10)29)22(31)14-9(24(18)35-2)4-3-8-5-11-16(21(30)13(8)14)26(34)36-25(11)33/h5-6,25,27-28,30-31,33H,3-4H2,1-2H3

InChIKey

PQRDWKDEWVPKGS-UHFFFAOYSA-N

Compound name

6,8,13,16,20-pentahydroxy-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]+	491.09728	209.7
[M+Na]+	513.07922	219.6
[M-H]-	489.08272	213.6
[M+NH4]+	508.12382	219.4
[M+K]+	529.05316	217.4
[M+H-H2O]+	473.08726	203.1
[M+HCOO]-	535.08820	215.0
[M+CH3COO]-	549.10385	217.1
[M+Na-2H]-	511.06467	209.2
[M]+	490.08945	215.3
[M]-	490.09055	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.09728

209.7

[M+Na]+

513.07922

219.6

[M-H]-

489.08272

213.6

[M+NH4]+

508.12382

219.4

[M+K]+

529.05316

217.4

[M+H-H2O]+

473.08726

203.1

[M+HCOO]-

535.08820

215.0

[M+CH3COO]-

549.10385

217.1

[M+Na-2H]-

511.06467

209.2

[M]+

490.08945

215.3

[M]-

490.09055

215.3

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

Madurahydroxylactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe