PubChemLite - Dihydromenaquinone-9 (C56H82O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCCC(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/C56H82O2/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/h12-13,22,24,26,28,30,32,34,38-40,49H,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+,50-40+

InChIKey

SJOKRFJLUXNKIK-ISIUCFNPSA-N

Compound name

2-methyl-3-[(2E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,10,14,18,22,26,30,34-octaenyl]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]+	787.63878	272.2
[M+Na]+	809.62072	287.3
[M-H]-	785.62422	269.0
[M+NH4]+	804.66532	287.4
[M+K]+	825.59466	291.9
[M+H-H2O]+	769.62876	277.6
[M+HCOO]-	831.62970	272.5
[M+CH3COO]-	845.64535	307.3
[M+Na-2H]-	807.60617	261.6
[M]+	786.63095	272.3
[M]-	786.63205	272.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.63878

272.2

[M+Na]+

809.62072

287.3

[M-H]-

785.62422

269.0

[M+NH4]+

804.66532

287.4

[M+K]+

825.59466

291.9

[M+H-H2O]+

769.62876

277.6

[M+HCOO]-

831.62970

272.5

[M+CH3COO]-

845.64535

307.3

[M+Na-2H]-

807.60617

261.6

[M]+

786.63095

272.3

[M]-

786.63205

272.3

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

Dihydromenaquinone-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe