13'-carboxy-alpha-tocopherol (C29H48O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H48O4/c1-19(13-9-15-21(3)28(31)32)11-8-12-20(2)14-10-17-29(7)18-16-25-24(6)26(30)22(4)23(5)27(25)33-29/h19-21,30H,8-18H2,1-7H3,(H,31,32)/t19-,20+,21?,29+/m1/s1

InChIKey

NJIUWSABAIXPGI-AXTKCOKSSA-N

Compound name

(6R,10S)-13-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic 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]+	461.362536	221.4
[M+Na]+	483.344478	223.1
[M-H]-	459.347984	221.6
[M+NH4]+	478.389083	230.8
[M+K]+	499.318418	220.2
[M+H-H2O]+	443.352520	214.9
[M+HCOO]-	505.353461	228.8
[M+CH3COO]-	519.369111	240.8
[M+Na-2H]-	481.329926	213.6
[M]+	460.35471142	226.0
[M]-	460.35580858	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.362536

221.4

[M+Na]+

483.344478

223.1

[M-H]-

459.347984

221.6

[M+NH4]+

478.389083

230.8

[M+K]+

499.318418

220.2

[M+H-H2O]+

443.352520

214.9

[M+HCOO]-

505.353461

228.8

[M+CH3COO]-

519.369111

240.8

[M+Na-2H]-

481.329926

213.6

[M]+

460.35471142

226.0

[M]-

460.35580858

226.0

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

13'-carboxy-alpha-tocopherol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe