Arachisprenol 12 (C60H98O)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C/CC/C(=C/CO)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C60H98O/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-61/h25,27,29,31,33,35,37,39,41,43,45,47,61H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3/b50-27+,51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41-,58-43-,59-45+,60-47+

InChIKey

BDMCAOBQLHJGBE-IMJPMKAYSA-N

Compound name

(2E,6E,10Z,14Z,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-ol

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]+	835.769076	286.7
[M+Na]+	857.751018	300.1
[M-H]-	833.754524	283.4
[M+NH4]+	852.795623	303.1
[M+K]+	873.724958	311.9
[M+H-H2O]+	817.759060	290.0
[M+HCOO]-	879.760001	267.7
[M+CH3COO]-	893.775651	311.0
[M+Na-2H]-	855.736466	275.2
[M]+	834.76125142	286.1
[M]-	834.76234858	286.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

835.769076

286.7

[M+Na]+

857.751018

300.1

[M-H]-

833.754524

283.4

[M+NH4]+

852.795623

303.1

[M+K]+

873.724958

311.9

[M+H-H2O]+

817.759060

290.0

[M+HCOO]-

879.760001

267.7

[M+CH3COO]-

893.775651

311.0

[M+Na-2H]-

855.736466

275.2

[M]+

834.76125142

286.1

[M]-

834.76234858

286.1

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

Arachisprenol 12

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe