PubChemLite - Carboxamide deriv. 5a (C12H20N6O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H20N6O5/c1-5(19)17-8-6(18-12(14)15)4-7(11(21)22)23-9(8)10(20)16-3-2-13/h4,6,8-9H,2-3,13H2,1H3,(H,16,20)(H,17,19)(H,21,22)(H4,14,15,18)/t6-,8+,9+/m0/s1

InChIKey

DJNSIUOSUSWQEG-NBEYISGCSA-N

Compound name

(2R,3R,4S)-3-acetamido-2-(2-aminoethylcarbamoyl)-4-(diaminomethylideneamino)-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]+	329.15678	177.0
[M+Na]+	351.13872	178.6
[M-H]-	327.14222	179.5
[M+NH4]+	346.18332	186.5
[M+K]+	367.11266	179.8
[M+H-H2O]+	311.14676	167.9
[M+HCOO]-	373.14770	198.4
[M+CH3COO]-	387.16335	225.7
[M+Na-2H]-	349.12417	174.6
[M]+	328.14895	170.9
[M]-	328.15005	170.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.15678

177.0

[M+Na]+

351.13872

178.6

[M-H]-

327.14222

179.5

[M+NH4]+

346.18332

186.5

[M+K]+

367.11266

179.8

[M+H-H2O]+

311.14676

167.9

[M+HCOO]-

373.14770

198.4

[M+CH3COO]-

387.16335

225.7

[M+Na-2H]-

349.12417

174.6

[M]+

328.14895

170.9

[M]-

328.15005

170.9

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

Carboxamide deriv. 5a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe