PubChemLite - Madurahydroxylacton 3-dodecyl ether (C38H42O10)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCOC1C2=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/C38H42O10/c1-4-5-6-7-8-9-10-11-12-13-16-47-38-23-17-20-14-15-21-26(25(20)33(42)28(23)37(45)48-38)34(43)29-30(36(21)46-3)35(44)27-22(32(29)41)18-24(39)19(2)31(27)40/h17-18,38-40,42-43H,4-16H2,1-3H3

InChIKey

NNNPPPPXHLFZLJ-UHFFFAOYSA-N

Compound name

20-dodecoxy-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]+	659.28508	261.4
[M+Na]+	681.26702	265.5
[M-H]-	657.27052	263.7
[M+NH4]+	676.31162	264.3
[M+K]+	697.24096	262.4
[M+H-H2O]+	641.27506	252.1
[M+HCOO]-	703.27600	263.5
[M+CH3COO]-	717.29165	276.8
[M+Na-2H]-	679.25247	255.2
[M]+	658.27725	271.1
[M]-	658.27835	271.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.28508

261.4

[M+Na]+

681.26702

265.5

[M-H]-

657.27052

263.7

[M+NH4]+

676.31162

264.3

[M+K]+

697.24096

262.4

[M+H-H2O]+

641.27506

252.1

[M+HCOO]-

703.27600

263.5

[M+CH3COO]-

717.29165

276.8

[M+Na-2H]-

679.25247

255.2

[M]+

658.27725

271.1

[M]-

658.27835

271.1

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

Madurahydroxylacton 3-dodecyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe