PubChemLite - Omega-hydroxy-beta-dihydromenaquinone-9 (C56H82O3)

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)/CC/C=C(\C)/CO

InChI

InChI=1S/C56H82O3/c1-42(22-14-24-44(3)26-16-28-46(5)30-18-32-48(7)34-20-36-50(9)41-57)21-13-23-43(2)25-15-27-45(4)29-17-31-47(6)33-19-35-49(8)39-40-52-51(10)55(58)53-37-11-12-38-54(53)56(52)59/h11-12,21,24-25,28-29,32,36-39,47,57H,13-20,22-23,26-27,30-31,33-35,40-41H2,1-10H3/b42-21+,43-25+,44-24+,45-29+,46-28+,48-32+,49-39+,50-36+

InChIKey

SIXCRFGMVUATBG-HSHHTCJHSA-N

Compound name

2-[(2E,10E,14E,18E,22E,26E,30E,34E)-36-hydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,10,14,18,22,26,30,34-octaenyl]-3-methylnaphthalene-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]+	803.63368	272.4
[M+Na]+	825.61562	285.9
[M-H]-	801.61912	269.3
[M+NH4]+	820.66022	286.0
[M+K]+	841.58956	290.6
[M+H-H2O]+	785.62366	276.8
[M+HCOO]-	847.62460	270.9
[M+CH3COO]-	861.64025	307.1
[M+Na-2H]-	823.60107	260.7
[M]+	802.62585	271.5
[M]-	802.62695	271.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

803.63368

272.4

[M+Na]+

825.61562

285.9

[M-H]-

801.61912

269.3

[M+NH4]+

820.66022

286.0

[M+K]+

841.58956

290.6

[M+H-H2O]+

785.62366

276.8

[M+HCOO]-

847.62460

270.9

[M+CH3COO]-

861.64025

307.1

[M+Na-2H]-

823.60107

260.7

[M]+

802.62585

271.5

[M]-

802.62695

271.5

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

Omega-hydroxy-beta-dihydromenaquinone-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe