1,1'-(oh)2-3,4-didehydrolycopene (C40H58O2)

Structural Information

Molecular Formula

SMILES

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\CC(C)(C)O)\C)\C)/CCCC(C)(C)O

InChI

InChI=1S/C40H58O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-17,19-29,41-42H,18,30-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,29-17+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+

InChIKey

NJDYXCXZPKNDPR-ABMRICDRSA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26-dodecaene-2,31-diol

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]+	571.450936	229.3
[M+Na]+	593.432878	240.9
[M-H]-	569.436384	229.5
[M+NH4]+	588.477483	238.1
[M+K]+	609.406818	244.2
[M+H-H2O]+	553.440920	226.4
[M+HCOO]-	615.441861	231.5
[M+CH3COO]-	629.457511	253.8
[M+Na-2H]-	591.418326	220.4
[M]+	570.44311142	228.9
[M]-	570.44420858	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.450936

229.3

[M+Na]+

593.432878

240.9

[M-H]-

569.436384

229.5

[M+NH4]+

588.477483

238.1

[M+K]+

609.406818

244.2

[M+H-H2O]+

553.440920

226.4

[M+HCOO]-

615.441861

231.5

[M+CH3COO]-

629.457511

253.8

[M+Na-2H]-

591.418326

220.4

[M]+

570.44311142

228.9

[M]-

570.44420858

228.9

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

1,1'-(oh)2-3,4-didehydrolycopene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe