PubChemLite - Demethylspheroidene (C40H58O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H58O/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/h11-12,14-15,17-21,23-27,29-31,41H,13,16,22,28,32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+

InChIKey

IKOGZSUEGBDVQU-XZXJNJSQSA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-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]+	555.45608	232.4
[M+Na]+	577.43802	238.7
[M+NH4]+	572.48262	235.0
[M+K]+	593.41196	236.2
[M-H]-	553.44152	228.0
[M+Na-2H]-	575.42347	236.6
[M]+	554.44825	232.2
[M]-	554.44935	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.45608

232.4

[M+Na]+

577.43802

238.7

[M+NH4]+

572.48262

235.0

[M+K]+

593.41196

236.2

[M-H]-

553.44152

228.0

[M+Na-2H]-

575.42347

236.6

[M]+

554.44825

232.2

[M]-

554.44935

232.2

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

Demethylspheroidene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe