PubChemLite - Menaquinone-9 (C56H80O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CC/C=C(\C)/CC/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

InChI

InChI=1S/C56H80O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+

InChIKey

WCRXHNIUHQUASO-UVZVDVBNSA-N

Compound name

2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]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]+	785.62312	270.8
[M+Na]+	807.60506	286.5
[M-H]-	783.60856	268.4
[M+NH4]+	802.64966	286.3
[M+K]+	823.57900	290.6
[M+H-H2O]+	767.61310	276.3
[M+HCOO]-	829.61404	271.9
[M+CH3COO]-	843.62969	306.1
[M+Na-2H]-	805.59051	260.7
[M]+	784.61529	270.7
[M]-	784.61639	270.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

785.62312

270.8

[M+Na]+

807.60506

286.5

[M-H]-

783.60856

268.4

[M+NH4]+

802.64966

286.3

[M+K]+

823.57900

290.6

[M+H-H2O]+

767.61310

276.3

[M+HCOO]-

829.61404

271.9

[M+CH3COO]-

843.62969

306.1

[M+Na-2H]-

805.59051

260.7

[M]+

784.61529

270.7

[M]-

784.61639

270.7

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

Menaquinone-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe