PubChemLite - Madurahydroxylacton 3-methyl ether (C27H20O10)

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)OC)O)C(=C3C2=O)O)OC)O

InChI

InChI=1S/C27H20O10/c1-8-13(28)7-11-16(20(8)29)24(33)19-18(21(11)30)23(32)15-10(25(19)35-2)5-4-9-6-12-17(22(31)14(9)15)26(34)37-27(12)36-3/h6-7,27-29,31-32H,4-5H2,1-3H3

InChIKey

OHSHVXJDVWLZSY-UHFFFAOYSA-N

Compound name

6,8,13,16-tetrahydroxy-2,20-dimethoxy-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]+	505.11293	213.9
[M+Na]+	527.09487	223.7
[M-H]-	503.09837	218.9
[M+NH4]+	522.13947	223.6
[M+K]+	543.06881	221.9
[M+H-H2O]+	487.10291	206.8
[M+HCOO]-	549.10385	220.3
[M+CH3COO]-	563.11950	221.5
[M+Na-2H]-	525.08032	213.2
[M]+	504.10510	221.2
[M]-	504.10620	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.11293

213.9

[M+Na]+

527.09487

223.7

[M-H]-

503.09837

218.9

[M+NH4]+

522.13947

223.6

[M+K]+

543.06881

221.9

[M+H-H2O]+

487.10291

206.8

[M+HCOO]-

549.10385

220.3

[M+CH3COO]-

563.11950

221.5

[M+Na-2H]-

525.08032

213.2

[M]+

504.10510

221.2

[M]-

504.10620

221.2

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

Madurahydroxylacton 3-methyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe