PubChemLite - Loganin (C17H26O10)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

InChI

InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1

InChIKey

AMBQHHVBBHTQBF-UOUCRYGSSA-N

Compound name

methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-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]+	391.15988	186.0
[M+Na]+	413.14182	189.8
[M-H]-	389.14532	188.0
[M+NH4]+	408.18642	194.4
[M+K]+	429.11576	190.6
[M+H-H2O]+	373.14986	181.1
[M+HCOO]-	435.15080	192.3
[M+CH3COO]-	449.16645	213.5
[M+Na-2H]-	411.12727	182.2
[M]+	390.15205	186.2
[M]-	390.15315	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.15988

186.0

[M+Na]+

413.14182

189.8

[M-H]-

389.14532

188.0

[M+NH4]+

408.18642

194.4

[M+K]+

429.11576

190.6

[M+H-H2O]+

373.14986

181.1

[M+HCOO]-

435.15080

192.3

[M+CH3COO]-

449.16645

213.5

[M+Na-2H]-

411.12727

182.2

[M]+

390.15205

186.2

[M]-

390.15315

186.2

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

Loganin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe