R-oblatone b (C26H38O5)

Structural Information

Molecular Formula

SMILES

CCC/C=C\CCC/C=C\CCCCCCC[C@@]1(CC(=O)C2=C(C=C(C=C2O1)O)O)O

InChI

InChI=1S/C26H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)20-23(29)25-22(28)18-21(27)19-24(25)31-26/h4-5,9-10,18-19,27-28,30H,2-3,6-8,11-17,20H2,1H3/b5-4-,10-9-/t26-/m1/s1

InChIKey

DVJXJOLDILGBLK-JWNUCOBJSA-N

Compound name

(2R)-2-[(8Z,13Z)-heptadeca-8,13-dienyl]-2,5,7-trihydroxy-3H-chromen-4-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]+	431.279176	209.4
[M+Na]+	453.261118	212.7
[M-H]-	429.264624	208.4
[M+NH4]+	448.305723	219.3
[M+K]+	469.235058	206.6
[M+H-H2O]+	413.269160	202.2
[M+HCOO]-	475.270101	221.1
[M+CH3COO]-	489.285751	224.4
[M+Na-2H]-	451.246566	208.3
[M]+	430.27135142	213.2
[M]-	430.27244858	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.279176

209.4

[M+Na]+

453.261118

212.7

[M-H]-

429.264624

208.4

[M+NH4]+

448.305723

219.3

[M+K]+

469.235058

206.6

[M+H-H2O]+

413.269160

202.2

[M+HCOO]-

475.270101

221.1

[M+CH3COO]-

489.285751

224.4

[M+Na-2H]-

451.246566

208.3

[M]+

430.27135142

213.2

[M]-

430.27244858

213.2

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

R-oblatone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe