PubChemLite - 2-hexaprenyl-6-methoxyphenylamine (C37H57NO)

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

InChI

InChI=1S/C37H57NO/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27H,9-13,16,18,20,22,24,28,38H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+

InChIKey

JGVGCZFKHHNOKU-DUBIXASGSA-N

Compound name

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

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]+	532.45131	249.2
[M+Na]+	554.43325	246.5
[M-H]-	530.43675	248.3
[M+NH4]+	549.47785	235.4
[M+K]+	570.40719	237.7
[M+H-H2O]+	514.44129	240.1
[M+HCOO]-	576.44223	232.0
[M+CH3COO]-	590.45788	259.2
[M+Na-2H]-	552.41870	233.5
[M]+	531.44348	251.3
[M]-	531.44458	251.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.45131

249.2

[M+Na]+

554.43325

246.5

[M-H]-

530.43675

248.3

[M+NH4]+

549.47785

235.4

[M+K]+

570.40719

237.7

[M+H-H2O]+

514.44129

240.1

[M+HCOO]-

576.44223

232.0

[M+CH3COO]-

590.45788

259.2

[M+Na-2H]-

552.41870

233.5

[M]+

531.44348

251.3

[M]-

531.44458

251.3

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

2-hexaprenyl-6-methoxyphenylamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe