Ambonic acid (C31H48O3)

Structural Information

Molecular Formula

SMILES

CC(CCC(=C)C(C)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C

InChI

InChI=1S/C31H48O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-24H,1,8-18H2,2-7H3,(H,33,34)

InChIKey

HTNUCKDQVIZWMJ-UHFFFAOYSA-N

Compound name

2-methyl-3-methylidene-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)heptanoic acid

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]+	469.36763	213.3
[M+Na]+	491.34957	216.5
[M-H]-	467.35307	216.6
[M+NH4]+	486.39417	229.6
[M+K]+	507.32351	213.2
[M+H-H2O]+	451.35761	210.0
[M+HCOO]-	513.35855	212.1
[M+CH3COO]-	527.37420	240.6
[M+Na-2H]-	489.33502	208.2
[M]+	468.35980	212.2
[M]-	468.36090	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.36763

213.3

[M+Na]+

491.34957

216.5

[M-H]-

467.35307

216.6

[M+NH4]+

486.39417

229.6

[M+K]+

507.32351

213.2

[M+H-H2O]+

451.35761

210.0

[M+HCOO]-

513.35855

212.1

[M+CH3COO]-

527.37420

240.6

[M+Na-2H]-

489.33502

208.2

[M]+

468.35980

212.2

[M]-

468.36090

212.2

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

Ambonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe