PubChemLite - Chembl3220445 (C14H24N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H24N4O4/c1-4-7(2)22-11-6-9(13(20)21)5-10(18-14(15)16)12(11)17-8(3)19/h6-7,10-12H,4-5H2,1-3H3,(H,17,19)(H,20,21)(H4,15,16,18)/t7-,10-,11+,12+/m0/s1

InChIKey

BKSBSWKRQZCHQR-CWPPHPDTSA-N

Compound name

(3R,4R,5S)-4-acetamido-3-[(2S)-butan-2-yl]oxy-5-(diaminomethylideneamino)cyclohexene-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]+	313.18703	174.3
[M+Na]+	335.16897	176.4
[M-H]-	311.17247	176.2
[M+NH4]+	330.21357	186.9
[M+K]+	351.14291	176.3
[M+H-H2O]+	295.17701	166.6
[M+HCOO]-	357.17795	194.4
[M+CH3COO]-	371.19360	219.0
[M+Na-2H]-	333.15442	170.3
[M]+	312.17920	170.1
[M]-	312.18030	170.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.18703

174.3

[M+Na]+

335.16897

176.4

[M-H]-

311.17247

176.2

[M+NH4]+

330.21357

186.9

[M+K]+

351.14291

176.3

[M+H-H2O]+

295.17701

166.6

[M+HCOO]-

357.17795

194.4

[M+CH3COO]-

371.19360

219.0

[M+Na-2H]-

333.15442

170.3

[M]+

312.17920

170.1

[M]-

312.18030

170.1

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

Chembl3220445

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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