PubChemLite - 9'-hydroxy-9'-apo-epsilon,psi-caroten-3-one (C29H38O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)CC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/O)/C)/C)(C)C

InChI

InChI=1S/C29H38O2/c1-22(12-8-9-13-23(2)16-11-17-26(5)30)14-10-15-24(3)18-19-28-25(4)20-27(31)21-29(28,6)7/h8-20,28,30H,21H2,1-7H3/b9-8+,14-10+,16-11+,19-18+,22-12+,23-13+,24-15+,26-17+

InChIKey

TZRGXVRDLYKUHZ-HVINYWROSA-N

Compound name

4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-hydroxy-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-one

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]+	419.29445	204.4
[M+Na]+	441.27639	207.0
[M-H]-	417.27989	204.3
[M+NH4]+	436.32099	216.5
[M+K]+	457.25033	198.0
[M+H-H2O]+	401.28443	199.2
[M+HCOO]-	463.28537	216.3
[M+CH3COO]-	477.30102	227.4
[M+Na-2H]-	439.26184	195.1
[M]+	418.28662	201.9
[M]-	418.28772	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.29445

204.4

[M+Na]+

441.27639

207.0

[M-H]-

417.27989

204.3

[M+NH4]+

436.32099

216.5

[M+K]+

457.25033

198.0

[M+H-H2O]+

401.28443

199.2

[M+HCOO]-

463.28537

216.3

[M+CH3COO]-

477.30102

227.4

[M+Na-2H]-

439.26184

195.1

[M]+

418.28662

201.9

[M]-

418.28772

201.9

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

9'-hydroxy-9'-apo-epsilon,psi-caroten-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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