PubChemLite - Tocoretinate (C49H76O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC2=C(C3=C(C(=C2C)C)O[C@](CC3)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)/C)/C

InChI

InChI=1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/m1/s1

InChIKey

RIQIJXOWVAHQES-UNAKLNRMSA-N

Compound name

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

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]+	713.58675	282.9
[M+Na]+	735.56869	279.9
[M-H]-	711.57219	285.6
[M+NH4]+	730.61329	284.9
[M+K]+	751.54263	273.8
[M+H-H2O]+	695.57673	274.4
[M+HCOO]-	757.57767	283.6
[M+CH3COO]-	771.59332	294.1
[M+Na-2H]-	733.55414	265.4
[M]+	712.57892	287.5
[M]-	712.58002	287.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

713.58675

282.9

[M+Na]+

735.56869

279.9

[M-H]-

711.57219

285.6

[M+NH4]+

730.61329

284.9

[M+K]+

751.54263

273.8

[M+H-H2O]+

695.57673

274.4

[M+HCOO]-

757.57767

283.6

[M+CH3COO]-

771.59332

294.1

[M+Na-2H]-

733.55414

265.4

[M]+

712.57892

287.5

[M]-

712.58002

287.5

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

Tocoretinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe