PubChemLite - Saicar (C13H19N4O12P)

Structural Information

Molecular Formula

SMILES

C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O

InChI

InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1

InChIKey

NAQGHJTUZRHGAC-ZZZDFHIKSA-N

Compound name

(2S)-2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic 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]+	455.08098	196.2
[M+Na]+	477.06292	197.3
[M-H]-	453.06642	192.9
[M+NH4]+	472.10752	196.5
[M+K]+	493.03686	199.7
[M+H-H2O]+	437.07096	181.0
[M+HCOO]-	499.07190	198.9
[M+CH3COO]-	513.08755	225.7
[M+Na-2H]-	475.04837	205.4
[M]+	454.07315	199.8
[M]-	454.07425	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.08098

196.2

[M+Na]+

477.06292

197.3

[M-H]-

453.06642

192.9

[M+NH4]+

472.10752

196.5

[M+K]+

493.03686

199.7

[M+H-H2O]+

437.07096

181.0

[M+HCOO]-

499.07190

198.9

[M+CH3COO]-

513.08755

225.7

[M+Na-2H]-

475.04837

205.4

[M]+

454.07315

199.8

[M]-

454.07425

199.8

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

Saicar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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