PubChemLite - Chi,chi-caroten-18,18'-dioate (C40H44O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1C)C(=O)O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=C(C=C2)C(=O)O)C)C)\C)\C)/C)/C

InChI

InChI=1S/C40H44O4/c1-27(15-11-17-29(3)19-21-35-23-25-37(39(41)42)33(7)31(35)5)13-9-10-14-28(2)16-12-18-30(4)20-22-36-24-26-38(40(43)44)34(8)32(36)6/h9-26H,1-8H3,(H,41,42)(H,43,44)/b10-9+,15-11+,16-12+,21-19+,22-20+,27-13+,28-14+,29-17+,30-18+

InChIKey

BFYXFUUHZKWAJW-TUOVYMBRSA-N

Compound name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-carboxy-2,3-dimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3-dimethylbenzoic 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]+	589.33128	249.9
[M+Na]+	611.31322	257.9
[M+NH4]+	606.35782	241.0
[M+K]+	627.28716	243.1
[M-H]-	587.31672	239.0
[M+Na-2H]-	609.29867	247.9
[M]+	588.32345	249.8
[M]-	588.32455	249.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.33128

249.9

[M+Na]+

611.31322

257.9

[M+NH4]+

606.35782

241.0

[M+K]+

627.28716

243.1

[M-H]-

587.31672

239.0

[M+Na-2H]-

609.29867

247.9

[M]+

588.32345

249.8

[M]-

588.32455

249.8

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

Chi,chi-caroten-18,18'-dioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe