Schembl29652193 (C40H58)

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)\CCC=C(C)C)/C

InChI

InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-19,22-27,29-30,34H,13,17,20-21,28,31H2,1-10H3/b12-11-,22-14+,23-16+,26-15-,30-29+,33-19+,35-24-,36-25+,37-27-

InChIKey

IDTBULZJFGAQSB-PEUOJFINSA-N

Compound name

2-[(1E,3Z,5E,9Z,11E,13E,15E,17Z,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,9,11,13,15,17,19,23-decaenyl]-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]+	539.461136	241.3
[M+Na]+	561.443078	239.0
[M-H]-	537.446584	240.3
[M+NH4]+	556.487683	242.4
[M+K]+	577.417018	227.5
[M+H-H2O]+	521.451120	234.7
[M+HCOO]-	583.452061	240.6
[M+CH3COO]-	597.467711	256.2
[M+Na-2H]-	559.428526	225.4
[M]+	538.45331142	239.4
[M]-	538.45440858	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.461136

241.3

[M+Na]+

561.443078

239.0

[M-H]-

537.446584

240.3

[M+NH4]+

556.487683

242.4

[M+K]+

577.417018

227.5

[M+H-H2O]+

521.451120

234.7

[M+HCOO]-

583.452061

240.6

[M+CH3COO]-

597.467711

256.2

[M+Na-2H]-

559.428526

225.4

[M]+

538.45331142

239.4

[M]-

538.45440858

239.4

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

Schembl29652193

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe