PubChemLite - 3-hexaprenyl-4-aminobenzoate (C37H55NO2)

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)N)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C37H55NO2/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/h13,15,17,19,21,23,25-27H,8-12,14,16,18,20,22,24,38H2,1-7H3,(H,39,40)/b29-15+,30-17+,31-19+,32-21+,33-23+

InChIKey

ZBVQLNVIBOLJDL-LAAQXVIISA-N

Compound name

4-amino-3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]benzoic 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]+	546.43058	250.1
[M+Na]+	568.41252	246.9
[M-H]-	544.41602	223.3
[M+NH4]+	563.45712	232.2
[M+K]+	584.38646	238.2
[M+H-H2O]+	528.42056	241.5
[M+HCOO]-	590.42150	225.3
[M+CH3COO]-	604.43715	258.9
[M+Na-2H]-	566.39797	233.1
[M]+	545.42275	250.4
[M]-	545.42385	250.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.43058

250.1

[M+Na]+

568.41252

246.9

[M-H]-

544.41602

223.3

[M+NH4]+

563.45712

232.2

[M+K]+

584.38646

238.2

[M+H-H2O]+

528.42056

241.5

[M+HCOO]-

590.42150

225.3

[M+CH3COO]-

604.43715

258.9

[M+Na-2H]-

566.39797

233.1

[M]+

545.42275

250.4

[M]-

545.42385

250.4

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

3-hexaprenyl-4-aminobenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe