PubChemLite - Amlaic acid (C27H24O19)

Structural Information

Molecular Formula

SMILES

C1C(C2C(C(=O)OC3C(OC(C(C3O)OC(=O)C4=CC(=C(C(=C24)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)CO)OC1=O)C(=O)O

InChI

InChI=1S/C27H24O19/c28-5-12-20-19(36)22(27(42-12)46-24(39)6-1-9(29)16(33)10(30)2-6)45-25(40)8-3-11(31)17(34)18(35)14(8)15-7(23(37)38)4-13(32)43-21(15)26(41)44-20/h1-3,7,12,15,19-22,27-31,33-36H,4-5H2,(H,37,38)

InChIKey

KFDXRACNJCIDON-UHFFFAOYSA-N

Compound name

11,12,13,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-19-(3,4,5-trihydroxybenzoyl)oxy-2,5,17,20-tetraoxatetracyclo[16.3.1.04,9.010,15]docosa-10,12,14-triene-8-carboxylic 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]+	653.09848	251.9
[M+Na]+	675.08042	252.6
[M-H]-	651.08392	247.1
[M+NH4]+	670.12502	251.7
[M+K]+	691.05436	245.3
[M+H-H2O]+	635.08846	242.8
[M+HCOO]-	697.08940	253.4
[M+CH3COO]-	711.10505	257.0
[M+Na-2H]-	673.06587	271.6
[M]+	652.09065	258.6
[M]-	652.09175	258.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.09848

251.9

[M+Na]+

675.08042

252.6

[M-H]-

651.08392

247.1

[M+NH4]+

670.12502

251.7

[M+K]+

691.05436

245.3

[M+H-H2O]+

635.08846

242.8

[M+HCOO]-

697.08940

253.4

[M+CH3COO]-

711.10505

257.0

[M+Na-2H]-

673.06587

271.6

[M]+

652.09065

258.6

[M]-

652.09175

258.6

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

Amlaic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe