PubChemLite - Secoxyloganin (C17H24O11)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC(=O)O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

InChI

InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20)/t7-,8+,10-,12-,13+,14-,16+,17+/m1/s1

InChIKey

MQLSOVRLZHTATK-PEYNGXJCSA-N

Compound name

2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic 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]+	405.13915	188.1
[M+Na]+	427.12109	191.2
[M-H]-	403.12459	189.0
[M+NH4]+	422.16569	192.7
[M+K]+	443.09503	192.5
[M+H-H2O]+	387.12913	181.0
[M+HCOO]-	449.13007	195.2
[M+CH3COO]-	463.14572	216.3
[M+Na-2H]-	425.10654	183.9
[M]+	404.13132	189.1
[M]-	404.13242	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.13915

188.1

[M+Na]+

427.12109

191.2

[M-H]-

403.12459

189.0

[M+NH4]+

422.16569

192.7

[M+K]+

443.09503

192.5

[M+H-H2O]+

387.12913

181.0

[M+HCOO]-

449.13007

195.2

[M+CH3COO]-

463.14572

216.3

[M+Na-2H]-

425.10654

183.9

[M]+

404.13132

189.1

[M]-

404.13242

189.1

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

Secoxyloganin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe