PubChemLite - Zeta-carotene (C40H60)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

InChIKey

BIWLELKAFXRPDE-WTXAYMOSSA-N

Compound name

(6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene

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	239.6
[M+Na]+	563.45872	245.2
[M+NH4]+	558.50332	242.2
[M+K]+	579.43266	243.6
[M-H]-	539.46222	234.0
[M+Na-2H]-	561.44417	242.9
[M]+	540.46895	239.0
[M]-	540.47005	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.47678

239.6

[M+Na]+

563.45872

245.2

[M+NH4]+

558.50332

242.2

[M+K]+

579.43266

243.6

[M-H]-

539.46222

234.0

[M+Na-2H]-

561.44417

242.9

[M]+

540.46895

239.0

[M]-

540.47005

239.0

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

Zeta-carotene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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