Bakankoside (C16H23NO8)

Structural Information

Molecular Formula

SMILES

C=C[C@@H]1[C@@H]2CCNC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C16H23NO8/c1-2-7-8-3-4-17-14(22)9(8)6-23-15(7)25-16-13(21)12(20)11(19)10(5-18)24-16/h2,6-8,10-13,15-16,18-21H,1,3-5H2,(H,17,22)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1

InChIKey

CYRRHDGXDUVPMO-ZASXJUAOSA-N

Compound name

(3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7-hexahydropyrano[3,4-c]pyridin-8-one

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]+	358.149636	183.1
[M+Na]+	380.131578	186.9
[M-H]-	356.135084	183.1
[M+NH4]+	375.176183	189.3
[M+K]+	396.105518	185.1
[M+H-H2O]+	340.139620	175.6
[M+HCOO]-	402.140561	187.1
[M+CH3COO]-	416.156211	206.7
[M+Na-2H]-	378.117026	181.6
[M]+	357.14181142	177.9
[M]-	357.14290858	177.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.149636

183.1

[M+Na]+

380.131578

186.9

[M-H]-

356.135084

183.1

[M+NH4]+

375.176183

189.3

[M+K]+

396.105518

185.1

[M+H-H2O]+

340.139620

175.6

[M+HCOO]-

402.140561

187.1

[M+CH3COO]-

416.156211

206.7

[M+Na-2H]-

378.117026

181.6

[M]+

357.14181142

177.9

[M]-

357.14290858

177.9

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

Bakankoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe