PubChemLite - Chembl51311 (C14H24N6O4)

Structural Information

Molecular Formula

SMILES

CCC(CC)C(=O)N1[C@@H]([C@H](CC(=N1)C(=O)O)N=C(N)N)NC(=O)C

InChI

InChI=1S/C14H24N6O4/c1-4-8(5-2)12(22)20-11(17-7(3)21)9(18-14(15)16)6-10(19-20)13(23)24/h8-9,11H,4-6H2,1-3H3,(H,17,21)(H,23,24)(H4,15,16,18)/t9-,11-/m0/s1

InChIKey

MGGCSOSTPBUNLV-ONGXEEELSA-N

Compound name

(3S,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-ethylbutanoyl)-4,5-dihydro-3H-pyridazine-6-carboxylic 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]+	341.19318	181.2
[M+Na]+	363.17512	183.6
[M-H]-	339.17862	181.0
[M+NH4]+	358.21972	190.1
[M+K]+	379.14906	183.2
[M+H-H2O]+	323.18316	172.4
[M+HCOO]-	385.18410	198.2
[M+CH3COO]-	399.19975	224.2
[M+Na-2H]-	361.16057	176.9
[M]+	340.18535	176.9
[M]-	340.18645	176.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.19318

181.2

[M+Na]+

363.17512

183.6

[M-H]-

339.17862

181.0

[M+NH4]+

358.21972

190.1

[M+K]+

379.14906

183.2

[M+H-H2O]+

323.18316

172.4

[M+HCOO]-

385.18410

198.2

[M+CH3COO]-

399.19975

224.2

[M+Na-2H]-

361.16057

176.9

[M]+

340.18535

176.9

[M]-

340.18645

176.9

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

Chembl51311

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe