PubChemLite - Apetalic acid (C22H28O6)

Structural Information

Molecular Formula

SMILES

CCCC(CC(=O)O)C1=C2C(=C(C3=C1O[C@H]([C@H](C3=O)C)C)O)C=CC(O2)(C)C

InChI

InChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-20-14(8-9-22(4,5)28-20)19(26)17-18(25)11(2)12(3)27-21(16)17/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24)/t11-,12+,13?/m1/s1

InChIKey

JZWLSXINEVHWEP-OJRHAOMCSA-N

Compound name

3-[(7R,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic 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]+	389.19588	192.4
[M+Na]+	411.17782	199.8
[M-H]-	387.18132	196.3
[M+NH4]+	406.22242	204.6
[M+K]+	427.15176	198.8
[M+H-H2O]+	371.18586	186.1
[M+HCOO]-	433.18680	201.9
[M+CH3COO]-	447.20245	224.0
[M+Na-2H]-	409.16327	192.5
[M]+	388.18805	196.9
[M]-	388.18915	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.19588

192.4

[M+Na]+

411.17782

199.8

[M-H]-

387.18132

196.3

[M+NH4]+

406.22242

204.6

[M+K]+

427.15176

198.8

[M+H-H2O]+

371.18586

186.1

[M+HCOO]-

433.18680

201.9

[M+CH3COO]-

447.20245

224.0

[M+Na-2H]-

409.16327

192.5

[M]+

388.18805

196.9

[M]-

388.18915

196.9

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

Apetalic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe