PubChemLite - Nsc47648 (C14H24N6O12)

Structural Information

Molecular Formula

SMILES

C(=N/N=C(\N)/C(=N/N=C/C(O)C(O)C(O)C(O)C(=O)O)/N)\C(O)C(O)C(O)C(O)C(=O)O

InChI

InChI=1S/C14H24N6O12/c15-11(19-17-1-3(21)5(23)7(25)9(27)13(29)30)12(16)20-18-2-4(22)6(24)8(26)10(28)14(31)32/h1-10,21-28H,(H2,15,19)(H2,16,20)(H,29,30)(H,31,32)/b17-1+,18-2+

InChIKey

WKPGZIUREFBFJR-UPFPXOLXSA-N

Compound name

(6E)-6-[(Z)-[(2Z)-1,2-diamino-2-[(E)-(5-carboxy-2,3,4,5-tetrahydroxypentylidene)hydrazinylidene]ethylidene]hydrazinylidene]-2,3,4,5-tetrahydroxyhexanoic 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]+	469.15251	200.2
[M+Na]+	491.13445	195.8
[M-H]-	467.13795	200.5
[M+NH4]+	486.17905	201.0
[M+K]+	507.10839	197.4
[M+H-H2O]+	451.14249	182.2
[M+HCOO]-	513.14343	203.0
[M+CH3COO]-	527.15908	243.8
[M+Na-2H]-	489.11990	234.3
[M]+	468.14468	224.5
[M]-	468.14578	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.15251

200.2

[M+Na]+

491.13445

195.8

[M-H]-

467.13795

200.5

[M+NH4]+

486.17905

201.0

[M+K]+

507.10839

197.4

[M+H-H2O]+

451.14249

182.2

[M+HCOO]-

513.14343

203.0

[M+CH3COO]-

527.15908

243.8

[M+Na-2H]-

489.11990

234.3

[M]+

468.14468

224.5

[M]-

468.14578

224.5

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

Nsc47648

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe