PubChemLite - Schembl2840587 (C40H50O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=O)CC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C=CC(=O)C2(C)C)C)/C)/C

InChI

InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h11-23,25-27H,24,28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+

InChIKey

KIXSFZIDWYQFEK-RIRRTMASSA-N

Compound name

4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,4-dien-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]+	563.38838	232.2
[M+Na]+	585.37032	234.9
[M-H]-	561.37382	236.0
[M+NH4]+	580.41492	241.3
[M+K]+	601.34426	224.1
[M+H-H2O]+	545.37836	226.0
[M+HCOO]-	607.37930	242.3
[M+CH3COO]-	621.39495	259.5
[M+Na-2H]-	583.35577	219.8
[M]+	562.38055	231.6
[M]-	562.38165	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.38838

232.2

[M+Na]+

585.37032

234.9

[M-H]-

561.37382

236.0

[M+NH4]+

580.41492

241.3

[M+K]+

601.34426

224.1

[M+H-H2O]+

545.37836

226.0

[M+HCOO]-

607.37930

242.3

[M+CH3COO]-

621.39495

259.5

[M+Na-2H]-

583.35577

219.8

[M]+

562.38055

231.6

[M]-

562.38165

231.6

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

Schembl2840587

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe