PubChemLite - Chembl423972 (C13H20N4O7)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@H]2[C@@H]([C@@H](CO2)O)O)C(=O)O)N=C(N)N

InChI

InChI=1S/C13H20N4O7/c1-4(18)16-8-5(17-13(14)15)2-7(12(21)22)24-10(8)11-9(20)6(19)3-23-11/h2,5-6,8-11,19-20H,3H2,1H3,(H,16,18)(H,21,22)(H4,14,15,17)/t5-,6+,8+,9+,10+,11+/m0/s1

InChIKey

LCBSOAZXCWWGIK-HRRFRDKFSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-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]+	345.14048	180.1
[M+Na]+	367.12242	182.2
[M-H]-	343.12592	184.3
[M+NH4]+	362.16702	188.8
[M+K]+	383.09636	183.4
[M+H-H2O]+	327.13046	172.5
[M+HCOO]-	389.13140	196.1
[M+CH3COO]-	403.14705	219.0
[M+Na-2H]-	365.10787	176.6
[M]+	344.13265	174.5
[M]-	344.13375	174.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.14048

180.1

[M+Na]+

367.12242

182.2

[M-H]-

343.12592

184.3

[M+NH4]+

362.16702

188.8

[M+K]+

383.09636

183.4

[M+H-H2O]+

327.13046

172.5

[M+HCOO]-

389.13140

196.1

[M+CH3COO]-

403.14705

219.0

[M+Na-2H]-

365.10787

176.6

[M]+

344.13265

174.5

[M]-

344.13375

174.5

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

Chembl423972

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe