PubChemLite - Schembl2840460 (C41H68O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H68O2/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/h12-13,15,20-21,23-25,28-29,42H,14,16-19,22,26-27,30-33H2,1-11H3/b13-12+,23-15+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+

InChIKey

DKIOUIRUWIOCNQ-URKAQNBVSA-N

Compound name

(6E,10E,14E,16E,18E,20E,22E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,20,22,26-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]+	593.52918	241.5
[M+Na]+	615.51112	251.5
[M-H]-	591.51462	238.4
[M+NH4]+	610.55572	251.1
[M+K]+	631.48506	257.1
[M+H-H2O]+	575.51916	239.5
[M+HCOO]-	637.52010	241.5
[M+CH3COO]-	651.53575	264.5
[M+Na-2H]-	613.49657	230.9
[M]+	592.52135	243.1
[M]-	592.52245	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.52918

241.5

[M+Na]+

615.51112

251.5

[M-H]-

591.51462

238.4

[M+NH4]+

610.55572

251.1

[M+K]+

631.48506

257.1

[M+H-H2O]+

575.51916

239.5

[M+HCOO]-

637.52010

241.5

[M+CH3COO]-

651.53575

264.5

[M+Na-2H]-

613.49657

230.9

[M]+

592.52135

243.1

[M]-

592.52245

243.1

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

Schembl2840460

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe