PubChemLite - Schercemol did (C42H76O4)

Structural Information

Molecular Formula

SMILES

CCCCCCC1C=CC(C(C1CCCCCC)C=CCCCCCCCC(=O)OC(C)C)CCCCCCCC(=O)OC(C)C

InChI

InChI=1S/C42H76O4/c1-7-9-11-21-27-37-33-34-38(28-22-17-16-20-26-32-42(44)46-36(5)6)40(39(37)29-23-12-10-8-2)30-24-18-14-13-15-19-25-31-41(43)45-35(3)4/h24,30,33-40H,7-23,25-29,31-32H2,1-6H3

InChIKey

BFZNCPXNOGIELB-UHFFFAOYSA-N

Compound name

propan-2-yl 10-[5,6-dihexyl-2-(8-oxo-8-propan-2-yloxyoctyl)cyclohex-3-en-1-yl]dec-9-enoate

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]+	645.58162	264.7
[M+Na]+	667.56356	272.6
[M-H]-	643.56706	253.3
[M+NH4]+	662.60816	271.0
[M+K]+	683.53750	274.7
[M+H-H2O]+	627.57160	267.2
[M+HCOO]-	689.57254	271.1
[M+CH3COO]-	703.58819	278.4
[M+Na-2H]-	665.54901	249.6
[M]+	644.57379	265.2
[M]-	644.57489	265.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.58162

264.7

[M+Na]+

667.56356

272.6

[M-H]-

643.56706

253.3

[M+NH4]+

662.60816

271.0

[M+K]+

683.53750

274.7

[M+H-H2O]+

627.57160

267.2

[M+HCOO]-

689.57254

271.1

[M+CH3COO]-

703.58819

278.4

[M+Na-2H]-

665.54901

249.6

[M]+

644.57379

265.2

[M]-

644.57489

265.2

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

Schercemol did

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe