PubChemLite - Nsc625847 (C25H32N8O4)

Structural Information

Molecular Formula

SMILES

CCC(=O)C(C)C1=NC2=NN=C(N2C1=O)CCCCCCCC3=NN=C4N3C(=O)C(=N4)C(C)C(=O)CC

InChI

InChI=1S/C25H32N8O4/c1-5-16(34)14(3)20-22(36)32-18(28-30-24(32)26-20)12-10-8-7-9-11-13-19-29-31-25-27-21(23(37)33(19)25)15(4)17(35)6-2/h14-15H,5-13H2,1-4H3

InChIKey

HLKSIASKKJKQGY-UHFFFAOYSA-N

Compound name

3-[7-[5-oxo-6-(3-oxopentan-2-yl)imidazo[2,1-c][1,2,4]triazol-3-yl]heptyl]-6-(3-oxopentan-2-yl)imidazo[2,1-c][1,2,4]triazol-5-one

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]+	509.26192	222.4
[M+Na]+	531.24386	230.0
[M-H]-	507.24736	224.8
[M+NH4]+	526.28846	227.7
[M+K]+	547.21780	226.5
[M+H-H2O]+	491.25190	213.7
[M+HCOO]-	553.25284	234.1
[M+CH3COO]-	567.26849	245.7
[M+Na-2H]-	529.22931	211.6
[M]+	508.25409	233.7
[M]-	508.25519	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.26192

222.4

[M+Na]+

531.24386

230.0

[M-H]-

507.24736

224.8

[M+NH4]+

526.28846

227.7

[M+K]+

547.21780

226.5

[M+H-H2O]+

491.25190

213.7

[M+HCOO]-

553.25284

234.1

[M+CH3COO]-

567.26849

245.7

[M+Na-2H]-

529.22931

211.6

[M]+

508.25409

233.7

[M]-

508.25519

233.7

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

Nsc625847

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe