PubChemLite - Caldariellaquinol (C39H68O2S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC1=C(C(=C2C=CSC2=C1O)O)SC

InChI

InChI=1S/C39H68O2S2/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/h26-33,40-41H,9-25H2,1-8H3

InChIKey

UVCQOKDZGIAHDG-UHFFFAOYSA-N

Compound name

6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-methylsulfanyl-1-benzothiophene-4,7-diol

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]+	633.47334	263.1
[M+Na]+	655.45528	259.6
[M-H]-	631.45878	260.4
[M+NH4]+	650.49988	267.2
[M+K]+	671.42922	251.6
[M+H-H2O]+	615.46332	255.4
[M+HCOO]-	677.46426	259.9
[M+CH3COO]-	691.47991	270.2
[M+Na-2H]-	653.44073	246.5
[M]+	632.46551	274.6
[M]-	632.46661	274.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.47334

263.1

[M+Na]+

655.45528

259.6

[M-H]-

631.45878

260.4

[M+NH4]+

650.49988

267.2

[M+K]+

671.42922

251.6

[M+H-H2O]+

615.46332

255.4

[M+HCOO]-

677.46426

259.9

[M+CH3COO]-

691.47991

270.2

[M+Na-2H]-

653.44073

246.5

[M]+

632.46551

274.6

[M]-

632.46661

274.6

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

Caldariellaquinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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