PubChemLite - Madurahydroxylacton 3-ethyl ether (C28H22O10)

Structural Information

Molecular Formula

SMILES

CCOC1C2=C(C(=C3C(=C2)CCC4=C3C(=C5C(=C4OC)C(=O)C6=C(C(=C(C=C6C5=O)O)C)O)O)O)C(=O)O1

InChI

InChI=1S/C28H22O10/c1-4-37-28-13-7-10-5-6-11-16(15(10)23(32)18(13)27(35)38-28)24(33)19-20(26(11)36-3)25(34)17-12(22(19)31)8-14(29)9(2)21(17)30/h7-8,28-30,32-33H,4-6H2,1-3H3

InChIKey

RXYFWFIBGAQQFH-UHFFFAOYSA-N

Compound name

20-ethoxy-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]+	519.12858	218.3
[M+Na]+	541.11052	227.6
[M-H]-	517.11402	223.1
[M+NH4]+	536.15512	227.4
[M+K]+	557.08446	225.7
[M+H-H2O]+	501.11856	211.0
[M+HCOO]-	563.11950	224.3
[M+CH3COO]-	577.13515	250.0
[M+Na-2H]-	539.09597	217.1
[M]+	518.12075	225.9
[M]-	518.12185	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.12858

218.3

[M+Na]+

541.11052

227.6

[M-H]-

517.11402

223.1

[M+NH4]+

536.15512

227.4

[M+K]+

557.08446

225.7

[M+H-H2O]+

501.11856

211.0

[M+HCOO]-

563.11950

224.3

[M+CH3COO]-

577.13515

250.0

[M+Na-2H]-

539.09597

217.1

[M]+

518.12075

225.9

[M]-

518.12185

225.9

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

Madurahydroxylacton 3-ethyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe