PubChemLite - 3-hexaprenyl-4,5-dihydroxybenzoic acid (C37H54O4)

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)C(=O)O)O)O)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/b28-15+,29-17+,30-19+,31-21+,32-23+

InChIKey

VEPICJBQCOUQPI-IRVXXIIISA-N

Compound name

3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4,5-dihydroxybenzoic acid

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]+	563.40948	243.2
[M+Na]+	585.39142	245.7
[M+NH4]+	580.43602	243.4
[M+K]+	601.36536	243.8
[M-H]-	561.39492	237.9
[M+Na-2H]-	583.37687	245.3
[M]+	562.40165	241.7
[M]-	562.40275	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.40948

243.2

[M+Na]+

585.39142

245.7

[M+NH4]+

580.43602

243.4

[M+K]+

601.36536

243.8

[M-H]-

561.39492

237.9

[M+Na-2H]-

583.37687

245.3

[M]+

562.40165

241.7

[M]-

562.40275

241.7

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

3-hexaprenyl-4,5-dihydroxybenzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe