PubChemLite - 2,2'-diapocarotene-dial (C34H40O2)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C=O)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C=O)\C)\C

InChI

InChI=1S/C34H40O2/c1-29(17-9-19-31(3)21-11-23-33(5)25-13-27-35)15-7-8-16-30(2)18-10-20-32(4)22-12-24-34(6)26-14-28-36/h7-28H,1-6H3/b8-7+,17-9+,18-10+,21-11+,22-12+,25-13+,26-14+,29-15+,30-16+,31-19+,32-20+,33-23+,34-24+

InChIKey

MZAJLFGIMGOSAG-YMFMDPONSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-4,8,12,17,21,25-hexamethyloctacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenedial

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]+	481.31011	218.3
[M+Na]+	503.29205	235.1
[M-H]-	479.29555	218.5
[M+NH4]+	498.33665	229.9
[M+K]+	519.26599	231.8
[M+H-H2O]+	463.30009	221.9
[M+HCOO]-	525.30103	226.4
[M+CH3COO]-	539.31668	238.3
[M+Na-2H]-	501.27750	213.3
[M]+	480.30228	217.2
[M]-	480.30338	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.31011

218.3

[M+Na]+

503.29205

235.1

[M-H]-

479.29555

218.5

[M+NH4]+

498.33665

229.9

[M+K]+

519.26599

231.8

[M+H-H2O]+

463.30009

221.9

[M+HCOO]-

525.30103

226.4

[M+CH3COO]-

539.31668

238.3

[M+Na-2H]-

501.27750

213.3

[M]+

480.30228

217.2

[M]-

480.30338

217.2

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

2,2'-diapocarotene-dial

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe