PubChemLite - Tetrahydro-beta-carotene/ eta-carotene (C40H60)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CCC2=C(CCCC2(C)C)C)\C)\C)/C)/C

InChI

InChI=1S/C40H60/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/h11-14,17-22H,15-16,23-30H2,1-10H3/b12-11+,19-13+,20-14+,31-17+,32-18+,33-21+,34-22+

InChIKey

WLDANTZNLIHXEE-ZKUOVEGJSA-N

Compound name

1,3,3-trimethyl-2-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15-heptaenyl]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]+	541.47678	238.7
[M+Na]+	563.45872	237.5
[M-H]-	539.46222	241.1
[M+NH4]+	558.50332	248.3
[M+K]+	579.43266	227.4
[M+H-H2O]+	523.46676	231.5
[M+HCOO]-	585.46770	246.1
[M+CH3COO]-	599.48335	257.4
[M+Na-2H]-	561.44417	225.2
[M]+	540.46895	235.6
[M]-	540.47005	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.47678

238.7

[M+Na]+

563.45872

237.5

[M-H]-

539.46222

241.1

[M+NH4]+

558.50332

248.3

[M+K]+

579.43266

227.4

[M+H-H2O]+

523.46676

231.5

[M+HCOO]-

585.46770

246.1

[M+CH3COO]-

599.48335

257.4

[M+Na-2H]-

561.44417

225.2

[M]+

540.46895

235.6

[M]-

540.47005

235.6

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

Tetrahydro-beta-carotene/ eta-carotene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe