PubChemLite - Dihydromenaquinone-8 (C51H74O2)

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)/CCC=C(C)C

InChI

InChI=1S/C51H74O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,34-36,44H,13-19,21,23,25,27,29,31-33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,45-36+

InChIKey

ROENOAFLUDRPDJ-PPGBVOQZSA-N

Compound name

2-methyl-3-[(2E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,10,14,18,22,26,30-heptaenyl]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]+	719.57618	260.0
[M+Na]+	741.55812	274.8
[M-H]-	717.56162	256.2
[M+NH4]+	736.60272	273.4
[M+K]+	757.53206	277.3
[M+H-H2O]+	701.56616	265.2
[M+HCOO]-	763.56710	263.6
[M+CH3COO]-	777.58275	294.7
[M+Na-2H]-	739.54357	250.0
[M]+	718.56835	260.0
[M]-	718.56945	260.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.57618

260.0

[M+Na]+

741.55812

274.8

[M-H]-

717.56162

256.2

[M+NH4]+

736.60272

273.4

[M+K]+

757.53206

277.3

[M+H-H2O]+

701.56616

265.2

[M+HCOO]-

763.56710

263.6

[M+CH3COO]-

777.58275

294.7

[M+Na-2H]-

739.54357

250.0

[M]+

718.56835

260.0

[M]-

718.56945

260.0

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

Dihydromenaquinone-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe