PubChemLite - 2-hexaprenyl-6-methoxy-1,4-benzoquinol (C37H56O3)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)O)OC)O)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C37H56O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27,38-39H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+

InChIKey

ZAGWHOPYPMUKOK-FRICUITQSA-N

Compound name

2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-6-methoxybenzene-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]+	549.43028	248.5
[M+Na]+	571.41222	246.5
[M-H]-	547.41572	222.6
[M+NH4]+	566.45682	233.6
[M+K]+	587.38616	237.9
[M+H-H2O]+	531.42026	240.4
[M+HCOO]-	593.42120	230.7
[M+CH3COO]-	607.43685	255.1
[M+Na-2H]-	569.39767	232.4
[M]+	548.42245	226.0
[M]-	548.42355	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.43028

248.5

[M+Na]+

571.41222

246.5

[M-H]-

547.41572

222.6

[M+NH4]+

566.45682

233.6

[M+K]+

587.38616

237.9

[M+H-H2O]+

531.42026

240.4

[M+HCOO]-

593.42120

230.7

[M+CH3COO]-

607.43685

255.1

[M+Na-2H]-

569.39767

232.4

[M]+

548.42245

226.0

[M]-

548.42355

226.0

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

2-hexaprenyl-6-methoxy-1,4-benzoquinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe