PubChemLite - Chembl433269 (C16H27N5O5)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)C(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N=C(N)N)NC(=O)C

InChI

InChI=1S/C16H27N5O5/c1-4-6-21(7-5-2)14(23)13-12(19-9(3)22)10(20-16(17)18)8-11(26-13)15(24)25/h8,10,12-13H,4-7H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10-,12+,13+/m0/s1

InChIKey

XIBPARAFOQGPJL-CYZMBNFOSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-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]+	370.20851	192.4
[M+Na]+	392.19045	193.3
[M-H]-	368.19395	196.1
[M+NH4]+	387.23505	201.6
[M+K]+	408.16439	195.1
[M+H-H2O]+	352.19849	183.3
[M+HCOO]-	414.19943	212.7
[M+CH3COO]-	428.21508	235.0
[M+Na-2H]-	390.17590	187.9
[M]+	369.20068	190.6
[M]-	369.20178	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.20851

192.4

[M+Na]+

392.19045

193.3

[M-H]-

368.19395

196.1

[M+NH4]+

387.23505

201.6

[M+K]+

408.16439

195.1

[M+H-H2O]+

352.19849

183.3

[M+HCOO]-

414.19943

212.7

[M+CH3COO]-

428.21508

235.0

[M+Na-2H]-

390.17590

187.9

[M]+

369.20068

190.6

[M]-

369.20178

190.6

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

Chembl433269

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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