PubChemLite - Ns00117296 (C16H22N3O7)

Structural Information

Molecular Formula

SMILES

C1CCN(C(C1)C2=C[N+](=CC=C2)C3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)N=O

InChI

InChI=1S/C16H21N3O7/c20-11-12(21)14(16(23)24)26-15(13(11)22)18-6-3-4-9(8-18)10-5-1-2-7-19(10)17-25/h3-4,6,8,10-15,20-22H,1-2,5,7H2/p+1/t10?,11-,12-,13+,14-,15?/m0/s1

InChIKey

CNFQJGRMFKQFEI-XRPMQRQJSA-O

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-2-carboxylic 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]+	369.15306	185.2
[M+Na]+	391.13500	188.1
[M-H]-	367.13850	188.7
[M+NH4]+	386.17960	189.9
[M+K]+	407.10894	180.9
[M+H-H2O]+	351.14304	177.9
[M+HCOO]-	413.14398	194.5
[M+CH3COO]-	427.15963	205.4
[M+Na-2H]-	389.12045	186.7
[M]+	368.14523	178.5
[M]-	368.14633	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.15306

185.2

[M+Na]+

391.13500

188.1

[M-H]-

367.13850

188.7

[M+NH4]+

386.17960

189.9

[M+K]+

407.10894

180.9

[M+H-H2O]+

351.14304

177.9

[M+HCOO]-

413.14398

194.5

[M+CH3COO]-

427.15963

205.4

[M+Na-2H]-

389.12045

186.7

[M]+

368.14523

178.5

[M]-

368.14633

178.5

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

Ns00117296

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe