PubChemLite - 1,3,3-trimethyl-2-[(2e,4e,6e,8e,10e,12e,14e,16e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,4,6,8,10,12,14,16-octaenyl]cyclohexene (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/CC2=C(CCCC2(C)C)C)/C)/C)\C)\C

InChI

InChI=1S/C40H58/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-26H,15-16,23-24,27-30H2,1-10H3/b17-11+,18-12+,21-13+,22-14+,31-19+,32-20+,33-25+,34-26+

InChIKey

PLSSRZDNOWBOPS-FNHDLQGLSA-N

Compound name

1,3,3-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,4,6,8,10,12,14,16-octaenyl]cyclohexene

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]+	539.46114	236.9
[M+Na]+	561.44308	236.0
[M-H]-	537.44658	239.4
[M+NH4]+	556.48768	246.5
[M+K]+	577.41702	225.4
[M+H-H2O]+	521.45112	229.8
[M+HCOO]-	583.45206	244.5
[M+CH3COO]-	597.46771	256.1
[M+Na-2H]-	559.42853	223.5
[M]+	538.45331	233.0
[M]-	538.45441	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.46114

236.9

[M+Na]+

561.44308

236.0

[M-H]-

537.44658

239.4

[M+NH4]+

556.48768

246.5

[M+K]+

577.41702

225.4

[M+H-H2O]+

521.45112

229.8

[M+HCOO]-

583.45206

244.5

[M+CH3COO]-

597.46771

256.1

[M+Na-2H]-

559.42853

223.5

[M]+

538.45331

233.0

[M]-

538.45441

233.0

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

1,3,3-trimethyl-2-[(2e,4e,6e,8e,10e,12e,14e,16e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,4,6,8,10,12,14,16-octaenyl]cyclohexene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe