PubChemLite - Plastoquinol-9 (C53H82O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C(=C1C)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)O

InChI

InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+

InChIKey

IJBLJLREWPLEPB-IQSNHBBHSA-N

Compound name

2,3-dimethyl-5-[(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]benzene-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]+	751.63878	267.4
[M+Na]+	773.62072	279.1
[M-H]-	749.62422	263.1
[M+NH4]+	768.66532	277.9
[M+K]+	789.59466	285.6
[M+H-H2O]+	733.62876	269.5
[M+HCOO]-	795.62970	259.9
[M+CH3COO]-	809.64535	296.7
[M+Na-2H]-	771.60617	255.1
[M]+	750.63095	265.1
[M]-	750.63205	265.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.63878

267.4

[M+Na]+

773.62072

279.1

[M-H]-

749.62422

263.1

[M+NH4]+

768.66532

277.9

[M+K]+

789.59466

285.6

[M+H-H2O]+

733.62876

269.5

[M+HCOO]-

795.62970

259.9

[M+CH3COO]-

809.64535

296.7

[M+Na-2H]-

771.60617

255.1

[M]+

750.63095

265.1

[M]-

750.63205

265.1

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

Plastoquinol-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe