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]+	369.153056	185.2
[M+Na]+	391.134998	188.1
[M-H]-	367.138504	188.7
[M+NH4]+	386.179603	189.9
[M+K]+	407.108938	180.9
[M+H-H2O]+	351.143040	177.9
[M+HCOO]-	413.143981	194.5
[M+CH3COO]-	427.159631	205.4
[M+Na-2H]-	389.120446	186.7
[M]+	368.14523142	178.5
[M]-	368.14632858	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.153056

185.2

[M+Na]+

391.134998

188.1

[M-H]-

367.138504

188.7

[M+NH4]+

386.179603

189.9

[M+K]+

407.108938

180.9

[M+H-H2O]+

351.143040

177.9

[M+HCOO]-

413.143981

194.5

[M+CH3COO]-

427.159631

205.4

[M+Na-2H]-

389.120446

186.7

[M]+

368.14523142

178.5

[M]-

368.14632858

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