PubChemLite - Malyngolide dimer (C32H60O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC[C@]1(CC[C@H](C(=O)O[C@](CC[C@H](C(=O)O1)C)(CCCCCCCCC)CO)C)CO

InChI

InChI=1S/C32H60O6/c1-5-7-9-11-13-15-17-21-31(25-33)23-19-27(3)30(36)38-32(26-34,24-20-28(4)29(35)37-31)22-18-16-14-12-10-8-6-2/h27-28,33-34H,5-26H2,1-4H3/t27-,28-,31+,32+/m1/s1

InChIKey

YUKFGKYWDWLMAR-CKROWEISSA-N

Compound name

(3R,6S,9R,12S)-6,12-bis(hydroxymethyl)-3,9-dimethyl-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione

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]+	541.44624	237.0
[M+Na]+	563.42818	236.6
[M-H]-	539.43168	234.0
[M+NH4]+	558.47278	240.3
[M+K]+	579.40212	234.5
[M+H-H2O]+	523.43622	234.4
[M+HCOO]-	585.43716	243.6
[M+CH3COO]-	599.45281	244.1
[M+Na-2H]-	561.41363	230.9
[M]+	540.43841	240.4
[M]-	540.43951	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.44624

237.0

[M+Na]+

563.42818

236.6

[M-H]-

539.43168

234.0

[M+NH4]+

558.47278

240.3

[M+K]+

579.40212

234.5

[M+H-H2O]+

523.43622

234.4

[M+HCOO]-

585.43716

243.6

[M+CH3COO]-

599.45281

244.1

[M+Na-2H]-

561.41363

230.9

[M]+

540.43841

240.4

[M]-

540.43951

240.4

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

Malyngolide dimer

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe