PubChemLite - 3-hexaprenyl-4-hydroxybenzoic acid (C37H54O3)

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)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/b29-15+,30-17+,31-19+,32-21+,33-23+

InChIKey

LKMQQQABIGIHGL-LAAQXVIISA-N

Compound name

3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4-hydroxybenzoic 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]+	547.41458	240.2
[M+Na]+	569.39652	243.2
[M+NH4]+	564.44112	240.8
[M+K]+	585.37046	241.1
[M-H]-	545.40002	234.0
[M+Na-2H]-	567.38197	242.6
[M]+	546.40675	238.6
[M]-	546.40785	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.41458

240.2

[M+Na]+

569.39652

243.2

[M+NH4]+

564.44112

240.8

[M+K]+

585.37046

241.1

[M-H]-

545.40002

234.0

[M+Na-2H]-

567.38197

242.6

[M]+

546.40675

238.6

[M]-

546.40785

238.6

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

3-hexaprenyl-4-hydroxybenzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe