PubChemLite - Aplidic acid a (C23H30O4)

Structural Information

Molecular Formula

SMILES

COC(=O)/C=C/C=C/[C@@H]1[C@@H]2CCC[C@H]2C=C[C@H]1/C=C/C=C/CCCC(=O)O

InChI

InChI=1S/C23H30O4/c1-27-23(26)15-8-7-12-20-18(16-17-19-11-9-13-21(19)20)10-5-3-2-4-6-14-22(24)25/h2-3,5,7-8,10,12,15-21H,4,6,9,11,13-14H2,1H3,(H,24,25)/b3-2+,10-5+,12-7+,15-8+/t18-,19+,20+,21-/m1/s1

InChIKey

FMNXZOPVRFLFPQ-ORXNZJJHSA-N

Compound name

(5E,7E)-8-[(3aR,4R,5R,7aS)-4-[(1E,3E)-5-methoxy-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-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]+	371.22170	195.5
[M+Na]+	393.20364	197.7
[M-H]-	369.20714	196.1
[M+NH4]+	388.24824	209.6
[M+K]+	409.17758	191.0
[M+H-H2O]+	353.21168	189.0
[M+HCOO]-	415.21262	209.9
[M+CH3COO]-	429.22827	213.4
[M+Na-2H]-	391.18909	190.1
[M]+	370.21387	194.3
[M]-	370.21497	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.22170

195.5

[M+Na]+

393.20364

197.7

[M-H]-

369.20714

196.1

[M+NH4]+

388.24824

209.6

[M+K]+

409.17758

191.0

[M+H-H2O]+

353.21168

189.0

[M+HCOO]-

415.21262

209.9

[M+CH3COO]-

429.22827

213.4

[M+Na-2H]-

391.18909

190.1

[M]+

370.21387

194.3

[M]-

370.21497

194.3

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

Aplidic acid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe