PubChemLite - Akos037514686 (C17H24O11)

Structural Information

Molecular Formula

SMILES

CC1CC(=O)C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O

InChI

InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3

InChIKey

PRZVXHGUJJPSME-UHFFFAOYSA-N

Compound name

methyl 4a-hydroxy-7-methyl-5-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

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]+	405.13915	185.0
[M+Na]+	427.12109	189.8
[M-H]-	403.12459	187.1
[M+NH4]+	422.16569	194.6
[M+K]+	443.09503	191.2
[M+H-H2O]+	387.12913	181.1
[M+HCOO]-	449.13007	191.5
[M+CH3COO]-	463.14572	215.2
[M+Na-2H]-	425.10654	183.5
[M]+	404.13132	186.6
[M]-	404.13242	186.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.13915

185.0

[M+Na]+

427.12109

189.8

[M-H]-

403.12459

187.1

[M+NH4]+

422.16569

194.6

[M+K]+

443.09503

191.2

[M+H-H2O]+

387.12913

181.1

[M+HCOO]-

449.13007

191.5

[M+CH3COO]-

463.14572

215.2

[M+Na-2H]-

425.10654

183.5

[M]+

404.13132

186.6

[M]-

404.13242

186.6

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

Akos037514686

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe