PubChemLite - Caldariellaquinone (C39H66O2S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC1=C(C(=O)C2=C(C1=O)SC=C2)SC

InChI

InChI=1S/C39H66O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33H,9-25H2,1-8H3

InChIKey

GHRWXPXOBGRSHG-UHFFFAOYSA-N

Compound name

6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-methylsulfanyl-1-benzothiophene-4,7-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]+	631.45772	263.6
[M+Na]+	653.43966	259.8
[M-H]-	629.44316	262.8
[M+NH4]+	648.48426	268.8
[M+K]+	669.41360	252.3
[M+H-H2O]+	613.44770	255.8
[M+HCOO]-	675.44864	260.9
[M+CH3COO]-	689.46429	274.2
[M+Na-2H]-	651.42511	246.0
[M]+	630.44989	274.7
[M]-	630.45099	274.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.45772

263.6

[M+Na]+

653.43966

259.8

[M-H]-

629.44316

262.8

[M+NH4]+

648.48426

268.8

[M+K]+

669.41360

252.3

[M+H-H2O]+

613.44770

255.8

[M+HCOO]-

675.44864

260.9

[M+CH3COO]-

689.46429

274.2

[M+Na-2H]-

651.42511

246.0

[M]+

630.44989

274.7

[M]-

630.45099

274.7

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

Caldariellaquinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe