PubChemLite - 3,5,5-trimethyl-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol (C40H52O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=C(C=C2)C)C)C)/C)/C

InChI

InChI=1S/C40H52O/c1-29(17-13-19-31(3)21-24-37-25-23-33(5)35(7)36(37)8)15-11-12-16-30(2)18-14-20-32(4)22-26-39-34(6)27-38(41)28-40(39,9)10/h11-26,38,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,26-22+,29-15+,30-16+,31-19+,32-20+

InChIKey

NESMADWTULLJTN-XCPXDVNQSA-N

Compound name

3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-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]+	549.40908	238.2
[M+Na]+	571.39102	240.0
[M-H]-	547.39452	240.7
[M+NH4]+	566.43562	245.4
[M+K]+	587.36496	228.0
[M+H-H2O]+	531.39906	230.9
[M+HCOO]-	593.40000	247.6
[M+CH3COO]-	607.41565	256.8
[M+Na-2H]-	569.37647	223.9
[M]+	548.40125	236.6
[M]-	548.40235	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.40908

238.2

[M+Na]+

571.39102

240.0

[M-H]-

547.39452

240.7

[M+NH4]+

566.43562

245.4

[M+K]+

587.36496

228.0

[M+H-H2O]+

531.39906

230.9

[M+HCOO]-

593.40000

247.6

[M+CH3COO]-

607.41565

256.8

[M+Na-2H]-

569.37647

223.9

[M]+

548.40125

236.6

[M]-

548.40235

236.6

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

3,5,5-trimethyl-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe