PubChemLite - Schembl2836828 (C40H52O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)C)/C)/C

InChI

InChI=1S/C40H52O2/c1-30(2)38(41)27-25-35(7)23-15-21-33(5)20-13-18-31(3)16-11-12-17-32(4)19-14-22-34(6)24-26-37-36(8)39(42)28-29-40(37,9)10/h11-27,30H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,31-16+,32-17+,33-20+,34-22+,35-23+

InChIKey

WVGXAWXOFYFVCL-HXUYHKCISA-N

Compound name

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethyl-23-oxopentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

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]+	565.40398	232.8
[M+Na]+	587.38592	249.5
[M-H]-	563.38942	234.1
[M+NH4]+	582.43052	246.5
[M+K]+	603.35986	248.4
[M+H-H2O]+	547.39396	232.1
[M+HCOO]-	609.39490	240.6
[M+CH3COO]-	623.41055	259.2
[M+Na-2H]-	585.37137	221.2
[M]+	564.39615	231.9
[M]-	564.39725	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.40398

232.8

[M+Na]+

587.38592

249.5

[M-H]-

563.38942

234.1

[M+NH4]+

582.43052

246.5

[M+K]+

603.35986

248.4

[M+H-H2O]+

547.39396

232.1

[M+HCOO]-

609.39490

240.6

[M+CH3COO]-

623.41055

259.2

[M+Na-2H]-

585.37137

221.2

[M]+

564.39615

231.9

[M]-

564.39725

231.9

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

Schembl2836828

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe