PubChemLite - (s)-2-trans-abscisic acid (C15H20O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)CC([C@]1(/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+/t15-/m1/s1

InChIKey

JLIDBLDQVAYHNE-IBPUIESWSA-N

Compound name

(2E,4E)-5-[(1S)-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	156.9
[M+Na]+	287.12539	164.3
[M-H]-	263.12889	158.0
[M+NH4]+	282.16999	176.6
[M+K]+	303.09933	161.2
[M+H-H2O]+	247.13343	154.1
[M+HCOO]-	309.13437	173.3
[M+CH3COO]-	323.15002	193.2
[M+Na-2H]-	285.11084	157.9
[M]+	264.13562	156.1
[M]-	264.13672	156.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

265.14345

156.9

[M+Na]+

287.12539

164.3

[M-H]-

263.12889

158.0

[M+NH4]+

282.16999

176.6

[M+K]+

303.09933

161.2

[M+H-H2O]+

247.13343

154.1

[M+HCOO]-

309.13437

173.3

[M+CH3COO]-

323.15002

193.2

[M+Na-2H]-

285.11084

157.9

[M]+

264.13562

156.1

[M]-

264.13672

156.1

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

(s)-2-trans-abscisic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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