PubChemLite - Methyl (9z)-6'-oxo-6,6'-diapo-6-carotenoate (C25H30O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H30O3/c1-21(13-8-15-23(3)17-10-20-26)11-6-7-12-22(2)14-9-16-24(4)18-19-25(27)28-5/h6-20H,1-5H3/b7-6+,13-8+,14-9+,17-10+,19-18+,21-11+,22-12+,23-15+,24-16-

InChIKey

AXJDLEYLECTZDP-PASTWLGUSA-N

Compound name

methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoate

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]+	379.22676	196.2
[M+Na]+	401.20870	198.7
[M-H]-	377.21220	194.3
[M+NH4]+	396.25330	205.3
[M+K]+	417.18264	190.8
[M+H-H2O]+	361.21674	190.1
[M+HCOO]-	423.21768	206.4
[M+CH3COO]-	437.23333	218.1
[M+Na-2H]-	399.19415	188.1
[M]+	378.21893	197.5
[M]-	378.22003	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.22676

196.2

[M+Na]+

401.20870

198.7

[M-H]-

377.21220

194.3

[M+NH4]+

396.25330

205.3

[M+K]+

417.18264

190.8

[M+H-H2O]+

361.21674

190.1

[M+HCOO]-

423.21768

206.4

[M+CH3COO]-

437.23333

218.1

[M+Na-2H]-

399.19415

188.1

[M]+

378.21893

197.5

[M]-

378.22003

197.5

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

Methyl (9z)-6'-oxo-6,6'-diapo-6-carotenoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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