PubChemLite - Schembl2833253 (C40H48O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=O)C=C1)(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)/C)/C

InChI

InChI=1S/C40H48O2/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/h11-28H,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+

InChIKey

GPFSXFWYJSGKTI-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-oxocyclohexa-1,3-dien-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]+	561.37268	231.5
[M+Na]+	583.35462	235.2
[M-H]-	559.35812	235.8
[M+NH4]+	578.39922	240.8
[M+K]+	599.32856	224.2
[M+H-H2O]+	543.36266	225.1
[M+HCOO]-	605.36360	243.1
[M+CH3COO]-	619.37925	259.1
[M+Na-2H]-	581.34007	220.0
[M]+	560.36485	232.3
[M]-	560.36595	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.37268

231.5

[M+Na]+

583.35462

235.2

[M-H]-

559.35812

235.8

[M+NH4]+

578.39922

240.8

[M+K]+

599.32856

224.2

[M+H-H2O]+

543.36266

225.1

[M+HCOO]-

605.36360

243.1

[M+CH3COO]-

619.37925

259.1

[M+Na-2H]-

581.34007

220.0

[M]+

560.36485

232.3

[M]-

560.36595

232.3

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

Schembl2833253

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe