PubChemLite - 2009225-92-5 (C17H21N2O8)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)[N+]2=CC=CC(=C2)C(=O)N)OC(=O)C)OC(=O)C

InChI

InChI=1S/C17H20N2O8/c1-9(20)24-8-13-14(25-10(2)21)15(26-11(3)22)17(27-13)19-6-4-5-12(7-19)16(18)23/h4-7,13-15,17H,8H2,1-3H3,(H-,18,23)/p+1/t13-,14-,15-,17-/m1/s1

InChIKey

DXSOWJVKAHCNAX-KCYZZUKISA-O

Compound name

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate

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]+	382.13708	185.6
[M+Na]+	404.11902	190.2
[M-H]-	380.12252	191.6
[M+NH4]+	399.16362	195.1
[M+K]+	420.09296	185.9
[M+H-H2O]+	364.12706	180.4
[M+HCOO]-	426.12800	203.0
[M+CH3COO]-	440.14365	211.6
[M+Na-2H]-	402.10447	184.6
[M]+	381.12925	189.0
[M]-	381.13035	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.13708

185.6

[M+Na]+

404.11902

190.2

[M-H]-

380.12252

191.6

[M+NH4]+

399.16362

195.1

[M+K]+

420.09296

185.9

[M+H-H2O]+

364.12706

180.4

[M+HCOO]-

426.12800

203.0

[M+CH3COO]-

440.14365

211.6

[M+Na-2H]-

402.10447

184.6

[M]+

381.12925

189.0

[M]-

381.13035

189.0

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

2009225-92-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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