PubChemLite - Schembl2836524 (C41H58O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/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

InChI

InChI=1S/C41H58O/c1-33(21-14-23-35(3)24-15-25-36(4)27-17-32-41(9,10)42-11)19-12-13-20-34(2)22-16-26-37(5)29-30-39-38(6)28-18-31-40(39,7)8/h12-17,19-27,29-30H,18,28,31-32H2,1-11H3/b13-12+,21-14+,22-16+,24-15+,27-17+,30-29+,33-19+,34-20+,35-23+,36-25+,37-26+

InChIKey

ZFYHXIKAAWDVBG-UDAUEHHFSA-N

Compound name

2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-1,3,3-trimethylcyclohexene

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]+	567.45608	244.7
[M+Na]+	589.43802	249.2
[M-H]-	565.44152	232.3
[M+NH4]+	584.48262	244.6
[M+K]+	605.41196	231.4
[M+H-H2O]+	549.44606	238.5
[M+HCOO]-	611.44700	245.6
[M+CH3COO]-	625.46265	258.9
[M+Na-2H]-	587.42347	231.0
[M]+	566.44825	234.9
[M]-	566.44935	234.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.45608

244.7

[M+Na]+

589.43802

249.2

[M-H]-

565.44152

232.3

[M+NH4]+

584.48262

244.6

[M+K]+

605.41196

231.4

[M+H-H2O]+

549.44606

238.5

[M+HCOO]-

611.44700

245.6

[M+CH3COO]-

625.46265

258.9

[M+Na-2H]-

587.42347

231.0

[M]+

566.44825

234.9

[M]-

566.44935

234.9

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

Schembl2836524

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe