PubChemLite - Abscisic acid (C15H20O4)

Structural Information

Molecular Formula

C₁₅H₂₀O₄

SMILES

CC1=CC(=O)CC(C1(/C=C/C(=C/C(=O)O)/C)O)(C)C

InChI

InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+

InChIKey

JLIDBLDQVAYHNE-WEYXYWBQSA-N

Compound name

(2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic 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]+	265.14345	161.4
[M+Na]+	287.12539	170.2
[M+NH4]+	282.16999	169.1
[M+K]+	303.09933	162.5
[M-H]-	263.12889	159.8
[M+Na-2H]-	285.11084	165.4
[M]+	264.13562	162.1
[M]-	264.13672	162.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

265.14345

161.4

[M+Na]+

287.12539

170.2

[M+NH4]+

282.16999

169.1

[M+K]+

303.09933

162.5

[M-H]-

263.12889

159.8

[M+Na-2H]-

285.11084

165.4

[M]+

264.13562

162.1

[M]-

264.13672

162.1

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

Abscisic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe