PubChemLite - Menaquinol-7 (C46H66O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC=CC=C2C(=C1C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O

InChI

InChI=1S/C46H66O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32,47-48H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+

InChIKey

VFGNPJRRTKMYKN-LJWNYQGCSA-N

Compound name

2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-3-methylnaphthalene-1,4-diol

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]+	651.51358	276.8
[M+Na]+	673.49552	272.7
[M-H]-	649.49902	273.4
[M+NH4]+	668.54012	249.8
[M+K]+	689.46946	261.4
[M+H-H2O]+	633.50356	267.9
[M+HCOO]-	695.50450	246.0
[M+CH3COO]-	709.52015	277.1
[M+Na-2H]-	671.48097	257.5
[M]+	650.50575	279.1
[M]-	650.50685	279.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.51358

276.8

[M+Na]+

673.49552

272.7

[M-H]-

649.49902

273.4

[M+NH4]+

668.54012

249.8

[M+K]+

689.46946

261.4

[M+H-H2O]+

633.50356

267.9

[M+HCOO]-

695.50450

246.0

[M+CH3COO]-

709.52015

277.1

[M+Na-2H]-

671.48097

257.5

[M]+

650.50575

279.1

[M]-

650.50685

279.1

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

Menaquinol-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe