PubChemLite - Schembl2836049 (C40H66O)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCCC(C)(C)O)/C)/C)/C)C

InChI

InChI=1S/C40H66O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,19-21,25-27,30,41H,13-18,22-24,28-29,31-32H2,1-10H3/b12-11+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+

InChIKey

KBQFBNZDXFANLM-FECNPAFWSA-N

Compound name

(6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,22,26,30-octaen-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]+	563.51863	238.9
[M+Na]+	585.50057	250.3
[M-H]-	561.50407	234.5
[M+NH4]+	580.54517	247.8
[M+K]+	601.47451	254.7
[M+H-H2O]+	545.50861	239.1
[M+HCOO]-	607.50955	236.0
[M+CH3COO]-	621.52520	260.5
[M+Na-2H]-	583.48602	229.2
[M]+	562.51080	239.0
[M]-	562.51190	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.51863

238.9

[M+Na]+

585.50057

250.3

[M-H]-

561.50407

234.5

[M+NH4]+

580.54517

247.8

[M+K]+

601.47451

254.7

[M+H-H2O]+

545.50861

239.1

[M+HCOO]-

607.50955

236.0

[M+CH3COO]-

621.52520

260.5

[M+Na-2H]-

583.48602

229.2

[M]+

562.51080

239.0

[M]-

562.51190

239.0

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

Schembl2836049

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe