PubChemLite - 10-hydroxyloganin (C17H26O11)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C17H26O11/c1-25-15(24)8-5-26-16(11-6(8)2-9(20)7(11)3-18)28-17-14(23)13(22)12(21)10(4-19)27-17/h5-7,9-14,16-23H,2-4H2,1H3/t6-,7+,9+,10-,11+,12-,13+,14-,16+,17+/m1/s1

InChIKey

GTEDLLYKAJRTNK-UMHDANERSA-N

Compound name

methyl (1S,4aS,6S,7S,7aS)-6-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[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]+	407.15480	187.9
[M+Na]+	429.13674	190.8
[M-H]-	405.14024	188.4
[M+NH4]+	424.18134	194.7
[M+K]+	445.11068	191.8
[M+H-H2O]+	389.14478	182.8
[M+HCOO]-	451.14572	192.7
[M+CH3COO]-	465.16137	214.5
[M+Na-2H]-	427.12219	184.1
[M]+	406.14697	187.8
[M]-	406.14807	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.15480

187.9

[M+Na]+

429.13674

190.8

[M-H]-

405.14024

188.4

[M+NH4]+

424.18134

194.7

[M+K]+

445.11068

191.8

[M+H-H2O]+

389.14478

182.8

[M+HCOO]-

451.14572

192.7

[M+CH3COO]-

465.16137

214.5

[M+Na-2H]-

427.12219

184.1

[M]+

406.14697

187.8

[M]-

406.14807

187.8

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

10-hydroxyloganin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe