Relmapirazin (C12H16N6O8)

Structural Information

Molecular Formula

SMILES

C([C@H](C(=O)O)NC(=O)C1=C(N=C(C(=N1)N)C(=O)N[C@H](CO)C(=O)O)N)O

InChI

InChI=1S/C12H16N6O8/c13-7-5(9(21)15-3(1-19)11(23)24)17-8(14)6(18-7)10(22)16-4(2-20)12(25)26/h3-4,19-20H,1-2H2,(H2,14,17)(H2,13,18)(H,15,21)(H,16,22)(H,23,24)(H,25,26)/t3-,4-/m1/s1

InChIKey

XHNJXRDGTITISI-QWWZWVQMSA-N

Compound name

(2R)-2-[[3,6-diamino-5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic 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]+	373.110246	177.6
[M+Na]+	395.092188	179.5
[M-H]-	371.095694	173.2
[M+NH4]+	390.136793	181.8
[M+K]+	411.066128	180.3
[M+H-H2O]+	355.100230	168.8
[M+HCOO]-	417.101171	192.0
[M+CH3COO]-	431.116821	221.8
[M+Na-2H]-	393.077636	174.0
[M]+	372.10242142	173.0
[M]-	372.10351858	173.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.110246

177.6

[M+Na]+

395.092188

179.5

[M-H]-

371.095694

173.2

[M+NH4]+

390.136793

181.8

[M+K]+

411.066128

180.3

[M+H-H2O]+

355.100230

168.8

[M+HCOO]-

417.101171

192.0

[M+CH3COO]-

431.116821

221.8

[M+Na-2H]-

393.077636

174.0

[M]+

372.10242142

173.0

[M]-

372.10351858

173.0

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

Relmapirazin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe