11'-carboxy-alpha-chromanol (C26H42O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@@H](C)CCC[C@@H](C)CCC(=O)O)C(=C1O)C)C

InChI

InChI=1S/C26H42O4/c1-17(9-7-10-18(2)12-13-23(27)28)11-8-15-26(6)16-14-22-21(5)24(29)19(3)20(4)25(22)30-26/h17-18,29H,7-16H2,1-6H3,(H,27,28)/t17-,18+,26+/m0/s1

InChIKey

FKTCHXAVPYGOSM-CUAXAMRHSA-N

Compound name

(4R,8S)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundecanoic 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]+	419.315596	208.4
[M+Na]+	441.297538	211.8
[M-H]-	417.301044	209.3
[M+NH4]+	436.342143	219.7
[M+K]+	457.271478	208.8
[M+H-H2O]+	401.305580	202.1
[M+HCOO]-	463.306521	218.0
[M+CH3COO]-	477.322171	231.2
[M+Na-2H]-	439.282986	203.4
[M]+	418.30777142	212.7
[M]-	418.30886858	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.315596

208.4

[M+Na]+

441.297538

211.8

[M-H]-

417.301044

209.3

[M+NH4]+

436.342143

219.7

[M+K]+

457.271478

208.8

[M+H-H2O]+

401.305580

202.1

[M+HCOO]-

463.306521

218.0

[M+CH3COO]-

477.322171

231.2

[M+Na-2H]-

439.282986

203.4

[M]+

418.30777142

212.7

[M]-

418.30886858

212.7

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

11'-carboxy-alpha-chromanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe