72690-19-8 (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\C(C)(C)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C60H98O/c1-50(2)31-23-34-52(4)36-25-38-54(6)40-27-42-56(8)44-29-46-58(10)48-30-47-57(9)45-28-43-55(7)41-26-39-53(5)37-24-35-51(3)32-21-19-17-15-14-16-18-20-22-33-59(11)49-60(12,13)61/h15,17-18,20,31-32,36-37,40-41,44-45,48-49,61H,14,16,19,21-30,33-35,38-39,42-43,46-47H2,1-13H3/b17-15-,20-18-,51-32-,52-36+,53-37-,54-40+,55-41-,56-44+,57-45-,58-48-,59-49-

InChIKey

PTSIOIMLBRGXFL-ASCURYJYSA-N

Compound name

(3Z,7Z,11Z,15Z,19Z,23Z,27Z,31Z,35E,39E,43E)-2,4,16,20,24,28,32,36,40,44,48-undecamethylnonatetraconta-3,7,11,15,19,23,27,31,35,39,43,47-dodecaen-2-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	286.1
[M+Na]+	857.751018	298.2
[M-H]-	833.754524	282.3
[M+NH4]+	852.795623	300.8
[M+K]+	873.724958	310.3
[M+H-H2O]+	817.759060	286.5
[M+HCOO]-	879.760001	272.4
[M+CH3COO]-	893.775651	310.3
[M+Na-2H]-	855.736466	273.5
[M]+	834.76125142	286.6
[M]-	834.76234858	286.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

835.769076

286.1

[M+Na]+

857.751018

298.2

[M-H]-

833.754524

282.3

[M+NH4]+

852.795623

300.8

[M+K]+

873.724958

310.3

[M+H-H2O]+

817.759060

286.5

[M+HCOO]-

879.760001

272.4

[M+CH3COO]-

893.775651

310.3

[M+Na-2H]-

855.736466

273.5

[M]+

834.76125142

286.6

[M]-

834.76234858

286.6

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

72690-19-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe