PubChemLite - Tocofibrate (C39H59ClO4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C(C)(C)OC3=CC=C(C=C3)Cl)C

InChI

InChI=1S/C39H59ClO4/c1-26(2)14-11-15-27(3)16-12-17-28(4)18-13-24-39(10)25-23-34-31(7)35(29(5)30(6)36(34)44-39)42-37(41)38(8,9)43-33-21-19-32(40)20-22-33/h19-22,26-28H,11-18,23-25H2,1-10H3/t27-,28-,39-/m1/s1

InChIKey

VPRFDABTJNLKKR-XHZSPPMBSA-N

Compound name

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(4-chlorophenoxy)-2-methylpropanoate

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]+	627.41748	261.8
[M+Na]+	649.39942	263.1
[M-H]-	625.40292	267.1
[M+NH4]+	644.44402	266.4
[M+K]+	665.37336	259.0
[M+H-H2O]+	609.40746	253.2
[M+HCOO]-	671.40840	264.3
[M+CH3COO]-	685.42405	273.7
[M+Na-2H]-	647.38487	252.6
[M]+	626.40965	273.0
[M]-	626.41075	273.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.41748

261.8

[M+Na]+

649.39942

263.1

[M-H]-

625.40292

267.1

[M+NH4]+

644.44402

266.4

[M+K]+

665.37336

259.0

[M+H-H2O]+

609.40746

253.2

[M+HCOO]-

671.40840

264.3

[M+CH3COO]-

685.42405

273.7

[M+Na-2H]-

647.38487

252.6

[M]+

626.40965

273.0

[M]-

626.41075

273.0

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

Tocofibrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe