Dtxsid50860035 (C35H58O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)CCC(=O)OCCO)C

InChI

InChI=1S/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3

InChIKey

AOBORMOPSGHCAX-UHFFFAOYSA-N

Compound name

1-O-(2-hydroxyethyl) 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate

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]+	575.430616	251.1
[M+Na]+	597.412558	250.3
[M-H]-	573.416064	251.4
[M+NH4]+	592.457163	256.1
[M+K]+	613.386498	248.6
[M+H-H2O]+	557.420600	243.4
[M+HCOO]-	619.421541	257.5
[M+CH3COO]-	633.437191	263.1
[M+Na-2H]-	595.398006	240.3
[M]+	574.42279142	261.0
[M]-	574.42388858	261.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.430616

251.1

[M+Na]+

597.412558

250.3

[M-H]-

573.416064

251.4

[M+NH4]+

592.457163

256.1

[M+K]+

613.386498

248.6

[M+H-H2O]+

557.420600

243.4

[M+HCOO]-

619.421541

257.5

[M+CH3COO]-

633.437191

263.1

[M+Na-2H]-

595.398006

240.3

[M]+

574.42279142

261.0

[M]-

574.42388858

261.0

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

Dtxsid50860035

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe