PubChemLite - Phytofluene (C40H62)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H62/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/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

InChIKey

OVSVTCFNLSGAMM-OUOOUFEBSA-N

Compound name

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

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]+	543.49245	242.3
[M+Na]+	565.47439	247.5
[M+NH4]+	560.51899	244.8
[M+K]+	581.44833	245.9
[M-H]-	541.47789	235.9
[M+Na-2H]-	563.45984	245.1
[M]+	542.48462	241.4
[M]-	542.48572	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.49245

242.3

[M+Na]+

565.47439

247.5

[M+NH4]+

560.51899

244.8

[M+K]+

581.44833

245.9

[M-H]-

541.47789

235.9

[M+Na-2H]-

563.45984

245.1

[M]+

542.48462

241.4

[M]-

542.48572

241.4

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

Phytofluene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe