P2cmn (C12H15NO11P)

Structural Information

Molecular Formula

SMILES

C1=C(C=[N+](C=C1C(=O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O

InChI

InChI=1S/C12H14NO11P/c14-8-7(4-23-25(20,21)22)24-10(9(8)15)13-2-5(11(16)17)1-6(3-13)12(18)19/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,21,22)/p+1/t7-,8-,9-,10-/m1/s1

InChIKey

QZWRRRIWSQHKCZ-ZYUZMQFOSA-O

Compound name

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3,5-dicarboxylic 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]+	381.045546	175.1
[M+Na]+	403.027488	178.8
[M-H]-	379.030994	173.1
[M+NH4]+	398.072093	181.2
[M+K]+	419.001428	174.1
[M+H-H2O]+	363.035530	169.4
[M+HCOO]-	425.036471	189.9
[M+CH3COO]-	439.052121	196.3
[M+Na-2H]-	401.012936	176.1
[M]+	380.03772142	174.4
[M]-	380.03881858	174.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.045546

175.1

[M+Na]+

403.027488

178.8

[M-H]-

379.030994

173.1

[M+NH4]+

398.072093

181.2

[M+K]+

419.001428

174.1

[M+H-H2O]+

363.035530

169.4

[M+HCOO]-

425.036471

189.9

[M+CH3COO]-

439.052121

196.3

[M+Na-2H]-

401.012936

176.1

[M]+

380.03772142

174.4

[M]-

380.03881858

174.4

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

P2cmn

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe