(6s,6's)-epsilon,epsilon-carotene-3,3'-dione (C40H52O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)CC(C1/C=C/C(=C\C=C\C(=C\C=C\C=C(\C)/C=C/C=C(\C)/C=C\C2C(=CC(=O)CC2(C)C)C)\C)/C)(C)C

InChI

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

InChIKey

IMFOMPZKWQBDLQ-DLYKBUTRSA-N

Compound name

3,5,5-trimethyl-4-[(1Z,3E,5E,7Z,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-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]+	565.403976	232.9
[M+Na]+	587.385918	234.7
[M-H]-	563.389424	236.3
[M+NH4]+	582.430523	241.9
[M+K]+	603.359858	224.0
[M+H-H2O]+	547.393960	227.0
[M+HCOO]-	609.394901	241.6
[M+CH3COO]-	623.410551	260.0
[M+Na-2H]-	585.371366	219.7
[M]+	564.39615142	230.9
[M]-	564.39724858	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.403976

232.9

[M+Na]+

587.385918

234.7

[M-H]-

563.389424

236.3

[M+NH4]+

582.430523

241.9

[M+K]+

603.359858

224.0

[M+H-H2O]+

547.393960

227.0

[M+HCOO]-

609.394901

241.6

[M+CH3COO]-

623.410551

260.0

[M+Na-2H]-

585.371366

219.7

[M]+

564.39615142

230.9

[M]-

564.39724858

230.9

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

(6s,6's)-epsilon,epsilon-carotene-3,3'-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe