PubChemLite - 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]+	461.36254	221.4
[M+Na]+	483.34448	223.1
[M-H]-	459.34798	221.6
[M+NH4]+	478.38908	230.8
[M+K]+	499.31842	220.2
[M+H-H2O]+	443.35252	214.9
[M+HCOO]-	505.35346	228.8
[M+CH3COO]-	519.36911	240.8
[M+Na-2H]-	481.32993	213.6
[M]+	460.35471	226.0
[M]-	460.35581	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.36254

221.4

[M+Na]+

483.34448

223.1

[M-H]-

459.34798

221.6

[M+NH4]+

478.38908

230.8

[M+K]+

499.31842

220.2

[M+H-H2O]+

443.35252

214.9

[M+HCOO]-

505.35346

228.8

[M+CH3COO]-

519.36911

240.8

[M+Na-2H]-

481.32993

213.6

[M]+

460.35471

226.0

[M]-

460.35581

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