PubChemLite - 1qf4 (C13H22N3O13P)

Structural Information

Molecular Formula

SMILES

C(C[C@H](C(=O)O)N(CO)O)CN1C(=O)[C@@]2([C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC1=O

InChI

InChI=1S/C13H22N3O13P/c17-5-16(24)6(10(20)21)2-1-3-15-11(22)13(14-12(15)23)9(19)8(18)7(29-13)4-28-30(25,26)27/h6-9,17-19,24H,1-5H2,(H,14,23)(H,20,21)(H2,25,26,27)/t6-,7-,8-,9-,13+/m1/s1

InChIKey

MAXSFYCTFIBEAR-OJMIUMIFSA-N

Compound name

(2R)-5-[(5S,7R,8S,9R)-8,9-dihydroxy-2,4-dioxo-7-(phosphonooxymethyl)-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[hydroxy(hydroxymethyl)amino]pentanoic 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]+	460.09630	188.1
[M+Na]+	482.07824	188.7
[M-H]-	458.08174	183.5
[M+NH4]+	477.12284	187.5
[M+K]+	498.05218	189.9
[M+H-H2O]+	442.08628	174.0
[M+HCOO]-	504.08722	190.2
[M+CH3COO]-	518.10287	221.2
[M+Na-2H]-	480.06369	195.3
[M]+	459.08847	183.8
[M]-	459.08957	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.09630

188.1

[M+Na]+

482.07824

188.7

[M-H]-

458.08174

183.5

[M+NH4]+

477.12284

187.5

[M+K]+

498.05218

189.9

[M+H-H2O]+

442.08628

174.0

[M+HCOO]-

504.08722

190.2

[M+CH3COO]-

518.10287

221.2

[M+Na-2H]-

480.06369

195.3

[M]+

459.08847

183.8

[M]-

459.08957

183.8

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

1qf4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe