3',4'-didehydro-beta,psi-caroten-16'-oic acid (C40H52O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O)C)C

InChI

InChI=1S/C40H52O2/c1-31(19-12-21-33(3)22-13-23-34(4)25-15-26-37(7)39(41)42)17-10-11-18-32(2)20-14-24-35(5)28-29-38-36(6)27-16-30-40(38,8)9/h10-15,17-26,28-29H,16,27,30H2,1-9H3,(H,41,42)

InChIKey

NESPPCWGYRQEJQ-UHFFFAOYSA-N

Compound name

2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaenoic acid

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	229.6
[M+Na]+	587.385918	245.4
[M-H]-	563.389424	230.1
[M+NH4]+	582.430523	240.8
[M+K]+	603.359858	228.1
[M+H-H2O]+	547.393960	236.4
[M+HCOO]-	609.394901	235.6
[M+CH3COO]-	623.410551	255.1
[M+Na-2H]-	585.371366	225.3
[M]+	564.39615142	227.3
[M]-	564.39724858	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.403976

229.6

[M+Na]+

587.385918

245.4

[M-H]-

563.389424

230.1

[M+NH4]+

582.430523

240.8

[M+K]+

603.359858

228.1

[M+H-H2O]+

547.393960

236.4

[M+HCOO]-

609.394901

235.6

[M+CH3COO]-

623.410551

255.1

[M+Na-2H]-

585.371366

225.3

[M]+

564.39615142

227.3

[M]-

564.39724858

227.3

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

3',4'-didehydro-beta,psi-caroten-16'-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe