PubChemLite - Delta-tocotrienol (C27H40O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O

InChI

InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1

InChIKey

ODADKLYLWWCHNB-LDYBVBFYSA-N

Compound name

(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol

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]+	397.31011	205.5
[M+Na]+	419.29205	208.1
[M-H]-	395.29555	207.1
[M+NH4]+	414.33665	218.1
[M+K]+	435.26599	202.9
[M+H-H2O]+	379.30009	198.7
[M+HCOO]-	441.30103	216.3
[M+CH3COO]-	455.31668	226.3
[M+Na-2H]-	417.27750	201.2
[M]+	396.30228	206.4
[M]-	396.30338	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.31011

205.5

[M+Na]+

419.29205

208.1

[M-H]-

395.29555

207.1

[M+NH4]+

414.33665

218.1

[M+K]+

435.26599

202.9

[M+H-H2O]+

379.30009

198.7

[M+HCOO]-

441.30103

216.3

[M+CH3COO]-

455.31668

226.3

[M+Na-2H]-

417.27750

201.2

[M]+

396.30228

206.4

[M]-

396.30338

206.4

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

Delta-tocotrienol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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