PubChemLite - 4-oxofenretinide (C26H31NO3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)NC2=CC=C(C=C2)O)/C)/C

InChI

InChI=1S/C26H31NO3/c1-18(9-14-23-20(3)24(29)15-16-26(23,4)5)7-6-8-19(2)17-25(30)27-21-10-12-22(28)13-11-21/h6-14,17,28H,15-16H2,1-5H3,(H,27,30)/b8-6+,14-9+,18-7+,19-17+

InChIKey

NZVOGZATHCUFRC-KFJFTADJSA-N

Compound name

(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide

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]+	406.23768	200.6
[M+Na]+	428.21962	204.4
[M-H]-	404.22312	204.7
[M+NH4]+	423.26422	212.5
[M+K]+	444.19356	197.8
[M+H-H2O]+	388.22766	193.4
[M+HCOO]-	450.22860	216.3
[M+CH3COO]-	464.24425	226.4
[M+Na-2H]-	426.20507	195.6
[M]+	405.22985	198.3
[M]-	405.23095	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.23768

200.6

[M+Na]+

428.21962

204.4

[M-H]-

404.22312

204.7

[M+NH4]+

423.26422

212.5

[M+K]+

444.19356

197.8

[M+H-H2O]+

388.22766

193.4

[M+HCOO]-

450.22860

216.3

[M+CH3COO]-

464.24425

226.4

[M+Na-2H]-

426.20507

195.6

[M]+

405.22985

198.3

[M]-

405.23095

198.3

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

4-oxofenretinide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe