PubChemLite - Maduralacton,12-methyl (C27H20O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H20O9/c1-8-13-17(21(29)9(2)20(8)28)25(33)19-18(22(13)30)24(32)16-12(26(19)35-3)5-4-10-6-11-7-36-27(34)15(11)23(31)14(10)16/h6,28-29,31-32H,4-5,7H2,1-3H3

InChIKey

BFOQKADOMJLXMH-UHFFFAOYSA-N

Compound name

6,8,13,16-tetrahydroxy-2-methoxy-7,9-dimethyl-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]+	489.11800	212.2
[M+Na]+	511.09994	222.5
[M-H]-	487.10344	217.3
[M+NH4]+	506.14454	222.8
[M+K]+	527.07388	219.7
[M+H-H2O]+	471.10798	205.3
[M+HCOO]-	533.10892	218.5
[M+CH3COO]-	547.12457	220.0
[M+Na-2H]-	509.08539	211.0
[M]+	488.11017	218.1
[M]-	488.11127	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.11800

212.2

[M+Na]+

511.09994

222.5

[M-H]-

487.10344

217.3

[M+NH4]+

506.14454

222.8

[M+K]+

527.07388

219.7

[M+H-H2O]+

471.10798

205.3

[M+HCOO]-

533.10892

218.5

[M+CH3COO]-

547.12457

220.0

[M+Na-2H]-

509.08539

211.0

[M]+

488.11017

218.1

[M]-

488.11127

218.1

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

Maduralacton,12-methyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe