PubChemLite - 2,5-cyclohexadiene-1,4-dione, 2-[(2e,6e,10e,14r)-15-hydroxy-3,7,11,14,15-pentamethyl-2,6,10-hexadecatrienyl]-6-methyl- (C28H42O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C=C(C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC[C@@H](C)C(C)(C)O

InChI

InChI=1S/C28H42O3/c1-20(10-8-12-21(2)14-16-24(5)28(6,7)31)11-9-13-22(3)15-17-25-19-26(29)18-23(4)27(25)30/h11-12,15,18-19,24,31H,8-10,13-14,16-17H2,1-7H3/b20-11+,21-12+,22-15+/t24-/m1/s1

InChIKey

PPQYJNSFQKSDLN-SLCNXHHWSA-N

Compound name

2-[(2E,6E,10E,14R)-15-hydroxy-3,7,11,14,15-pentamethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-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]+	427.32068	209.3
[M+Na]+	449.30262	211.1
[M-H]-	425.30612	209.5
[M+NH4]+	444.34722	219.1
[M+K]+	465.27656	205.4
[M+H-H2O]+	409.31066	202.9
[M+HCOO]-	471.31160	220.8
[M+CH3COO]-	485.32725	233.2
[M+Na-2H]-	447.28807	200.9
[M]+	426.31285	211.8
[M]-	426.31395	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.32068

209.3

[M+Na]+

449.30262

211.1

[M-H]-

425.30612

209.5

[M+NH4]+

444.34722

219.1

[M+K]+

465.27656

205.4

[M+H-H2O]+

409.31066

202.9

[M+HCOO]-

471.31160

220.8

[M+CH3COO]-

485.32725

233.2

[M+Na-2H]-

447.28807

200.9

[M]+

426.31285

211.8

[M]-

426.31395

211.8

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

2,5-cyclohexadiene-1,4-dione, 2-[(2e,6e,10e,14r)-15-hydroxy-3,7,11,14,15-pentamethyl-2,6,10-hexadecatrienyl]-6-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe