PubChemLite - 2-hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone (C38H56O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C(=CC1=O)OC)C/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/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+

InChIKey

RLVSEUWSBSQQOE-NSUIJKAQSA-N

Compound name

3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxy-2-methylcyclohexa-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]+	561.43028	234.8
[M+Na]+	583.41222	248.0
[M-H]-	559.41572	231.7
[M+NH4]+	578.45682	245.7
[M+K]+	599.38616	247.5
[M+H-H2O]+	543.42026	238.2
[M+HCOO]-	605.42120	242.2
[M+CH3COO]-	619.43685	262.8
[M+Na-2H]-	581.39767	229.6
[M]+	560.42245	234.9
[M]-	560.42355	234.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.43028

234.8

[M+Na]+

583.41222

248.0

[M-H]-

559.41572

231.7

[M+NH4]+

578.45682

245.7

[M+K]+

599.38616

247.5

[M+H-H2O]+

543.42026

238.2

[M+HCOO]-

605.42120

242.2

[M+CH3COO]-

619.43685

262.8

[M+Na-2H]-

581.39767

229.6

[M]+

560.42245

234.9

[M]-

560.42355

234.9

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

2-hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe