PubChemLite - Vitamine k2 (C31H40O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CCC1=CC(=O)C2=CC=CC=C2C1=O)/C)/C)/C)C

InChI

InChI=1S/C31H40O2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27-22-30(32)28-20-6-7-21-29(28)31(27)33/h6-7,12,14,16,18,20-22H,8-11,13,15,17,19H2,1-5H3/b24-14+,25-16+,26-18+

InChIKey

COOLZNWMOBMERT-HLXOCUMZSA-N

Compound name

2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]naphthalene-1,4-dione

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]+	445.31011	217.0
[M+Na]+	467.29205	218.8
[M-H]-	443.29555	218.6
[M+NH4]+	462.33665	227.1
[M+K]+	483.26599	210.7
[M+H-H2O]+	427.30009	208.7
[M+HCOO]-	489.30103	229.9
[M+CH3COO]-	503.31668	238.3
[M+Na-2H]-	465.27750	209.0
[M]+	444.30228	218.9
[M]-	444.30338	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.31011

217.0

[M+Na]+

467.29205

218.8

[M-H]-

443.29555

218.6

[M+NH4]+

462.33665

227.1

[M+K]+

483.26599

210.7

[M+H-H2O]+

427.30009

208.7

[M+HCOO]-

489.30103

229.9

[M+CH3COO]-

503.31668

238.3

[M+Na-2H]-

465.27750

209.0

[M]+

444.30228

218.9

[M]-

444.30338

218.9

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

Vitamine k2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe