PubChemLite - 1',2'-dihydrophytoene (C40H66)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H66/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/h11-12,19,21-22,27-30,34H,13-18,20,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

InChIKey

DYNBOHSNKKLWDJ-KEKOKYSKSA-N

Compound name

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

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]+	547.52378	241.6
[M+Na]+	569.50572	255.2
[M-H]-	545.50922	235.9
[M+NH4]+	564.55032	252.1
[M+K]+	585.47966	258.7
[M+H-H2O]+	529.51376	245.0
[M+HCOO]-	591.51470	237.0
[M+CH3COO]-	605.53035	261.7
[M+Na-2H]-	567.49117	233.1
[M]+	546.51595	241.5
[M]-	546.51705	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.52378

241.6

[M+Na]+

569.50572

255.2

[M-H]-

545.50922

235.9

[M+NH4]+

564.55032

252.1

[M+K]+

585.47966

258.7

[M+H-H2O]+

529.51376

245.0

[M+HCOO]-

591.51470

237.0

[M+CH3COO]-

605.53035

261.7

[M+Na-2H]-

567.49117

233.1

[M]+

546.51595

241.5

[M]-

546.51705

241.5

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

1',2'-dihydrophytoene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe