PubChemLite - Chembl57520 (C16H29N5O4)

Structural Information

Molecular Formula

SMILES

CCCN(CC)C(=O)C([C@H]1CC(C[C@@H]1N=C(N)N)C(=O)O)NC(=O)C

InChI

InChI=1S/C16H29N5O4/c1-4-6-21(5-2)14(23)13(19-9(3)22)11-7-10(15(24)25)8-12(11)20-16(17)18/h10-13H,4-8H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10?,11-,12-,13?/m0/s1

InChIKey

DNGIPKWDEHDELM-ZFQMDJOTSA-N

Compound name

(3R,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-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]+	356.22923	187.6
[M+Na]+	378.21117	187.0
[M-H]-	354.21467	190.4
[M+NH4]+	373.25577	200.1
[M+K]+	394.18511	188.3
[M+H-H2O]+	338.21921	179.3
[M+HCOO]-	400.22015	208.4
[M+CH3COO]-	414.23580	231.5
[M+Na-2H]-	376.19662	180.4
[M]+	355.22140	183.4
[M]-	355.22250	183.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.22923

187.6

[M+Na]+

378.21117

187.0

[M-H]-

354.21467

190.4

[M+NH4]+

373.25577

200.1

[M+K]+

394.18511

188.3

[M+H-H2O]+

338.21921

179.3

[M+HCOO]-

400.22015

208.4

[M+CH3COO]-

414.23580

231.5

[M+Na-2H]-

376.19662

180.4

[M]+

355.22140

183.4

[M]-

355.22250

183.4

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

Chembl57520

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe