PubChemLite - 4-dodecanoyl-5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione (C38H60O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)C1=C(C(C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)(CC=C(C)C)CC=C(C)C)O

InChI

InChI=1S/C38H60O4/c1-10-11-12-13-14-15-16-17-18-19-32(39)33-34(40)37(24-20-28(2)3,25-21-29(4)5)36(42)38(35(33)41,26-22-30(6)7)27-23-31(8)9/h20-23,40H,10-19,24-27H2,1-9H3

InChIKey

DJZXRAJPBKLLIL-UHFFFAOYSA-N

Compound name

4-dodecanoyl-5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione

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]+	581.45644	241.7
[M+Na]+	603.43838	251.8
[M-H]-	579.44188	238.3
[M+NH4]+	598.48298	250.3
[M+K]+	619.41232	252.8
[M+H-H2O]+	563.44642	237.1
[M+HCOO]-	625.44736	247.6
[M+CH3COO]-	639.46301	264.1
[M+Na-2H]-	601.42383	230.7
[M]+	580.44861	240.7
[M]-	580.44971	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.45644

241.7

[M+Na]+

603.43838

251.8

[M-H]-

579.44188

238.3

[M+NH4]+

598.48298

250.3

[M+K]+

619.41232

252.8

[M+H-H2O]+

563.44642

237.1

[M+HCOO]-

625.44736

247.6

[M+CH3COO]-

639.46301

264.1

[M+Na-2H]-

601.42383

230.7

[M]+

580.44861

240.7

[M]-

580.44971

240.7

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

4-dodecanoyl-5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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