PubChemLite - 2-demethyl-4-amino-demethoxy-q6h2 (C37H57NO2)

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)O)OC)N)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C37H57NO2/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(39)27-36(40-8)37(34)38/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25,38H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+

InChIKey

JTLNJQPPHCEOEJ-FRICUITQSA-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]-5-methoxyphenol

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]+	548.44618	251.4
[M+Na]+	570.42812	249.0
[M-H]-	546.43162	249.5
[M+NH4]+	565.47272	235.5
[M+K]+	586.40206	240.4
[M+H-H2O]+	530.43616	242.7
[M+HCOO]-	592.43710	232.0
[M+CH3COO]-	606.45275	260.1
[M+Na-2H]-	568.41357	234.8
[M]+	547.43835	253.4
[M]-	547.43945	253.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.44618

251.4

[M+Na]+

570.42812

249.0

[M-H]-

546.43162

249.5

[M+NH4]+

565.47272

235.5

[M+K]+

586.40206

240.4

[M+H-H2O]+

530.43616

242.7

[M+HCOO]-

592.43710

232.0

[M+CH3COO]-

606.45275

260.1

[M+Na-2H]-

568.41357

234.8

[M]+

547.43835

253.4

[M]-

547.43945

253.4

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

2-demethyl-4-amino-demethoxy-q6h2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe