PubChemLite - 2-hexaprenyl-6-methoxy-1,4-benzoquinone (C37H54O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H54O3/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/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+

InChIKey

SCPRZSDIZDIQOW-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-methoxycyclohexa-2,5-diene-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]+	547.41458	243.1
[M+Na]+	569.39652	245.9
[M+NH4]+	564.44112	243.9
[M+K]+	585.37046	243.8
[M-H]-	545.40002	235.9
[M+Na-2H]-	567.38197	245.2
[M]+	546.40675	241.5
[M]-	546.40785	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.41458

243.1

[M+Na]+

569.39652

245.9

[M+NH4]+

564.44112

243.9

[M+K]+

585.37046

243.8

[M-H]-

545.40002

235.9

[M+Na-2H]-

567.38197

245.2

[M]+

546.40675

241.5

[M]-

546.40785

241.5

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-benzoquinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe