PubChemLite - Hydroxyspheroidene (C41H62O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H62O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-15,17,19-25,27-29,31,42H,16,18,26,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,27-17+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+

InChIKey

RCMFBNYLAQKETI-NMLMZKLPSA-N

Compound name

(6E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,28-undecaen-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]+	587.48228	236.8
[M+Na]+	609.46422	248.6
[M-H]-	585.46772	236.2
[M+NH4]+	604.50882	247.5
[M+K]+	625.43816	252.8
[M+H-H2O]+	569.47226	234.9
[M+HCOO]-	631.47320	239.3
[M+CH3COO]-	645.48885	260.3
[M+Na-2H]-	607.44967	227.6
[M]+	586.47445	237.8
[M]-	586.47555	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.48228

236.8

[M+Na]+

609.46422

248.6

[M-H]-

585.46772

236.2

[M+NH4]+

604.50882

247.5

[M+K]+

625.43816

252.8

[M+H-H2O]+

569.47226

234.9

[M+HCOO]-

631.47320

239.3

[M+CH3COO]-

645.48885

260.3

[M+Na-2H]-

607.44967

227.6

[M]+

586.47445

237.8

[M]-

586.47555

237.8

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

Hydroxyspheroidene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe