PubChemLite - Food orange 7 (C32H44O2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C)/C)/C

InChI

InChI=1S/C32H44O2/c1-9-34-31(33)29(6)20-13-19-26(3)16-11-10-15-25(2)17-12-18-27(4)22-23-30-28(5)21-14-24-32(30,7)8/h10-13,15-20,22-23H,9,14,21,24H2,1-8H3/b11-10+,17-12+,19-13+,23-22+,25-15+,26-16+,27-18+,29-20+

InChIKey

GIRXTOSJOKKBHO-BQTUIHPCSA-N

Compound name

ethyl (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate

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]+	461.34142	217.9
[M+Na]+	483.32336	218.6
[M-H]-	459.32686	218.4
[M+NH4]+	478.36796	228.8
[M+K]+	499.29730	210.3
[M+H-H2O]+	443.33140	211.9
[M+HCOO]-	505.33234	229.4
[M+CH3COO]-	519.34799	237.5
[M+Na-2H]-	481.30881	207.0
[M]+	460.33359	217.4
[M]-	460.33469	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.34142

217.9

[M+Na]+

483.32336

218.6

[M-H]-

459.32686

218.4

[M+NH4]+

478.36796

228.8

[M+K]+

499.29730

210.3

[M+H-H2O]+

443.33140

211.9

[M+HCOO]-

505.33234

229.4

[M+CH3COO]-

519.34799

237.5

[M+Na-2H]-

481.30881

207.0

[M]+

460.33359

217.4

[M]-

460.33469

217.4

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

Food orange 7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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