PubChemLite - Chembl1179055 (C15H25N5O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H25N5O7/c1-3-10(24)20-12(8(23)5-21)13-11(18-6(2)22)7(19-15(16)17)4-9(27-13)14(25)26/h4,7-8,11-13,21,23H,3,5H2,1-2H3,(H,18,22)(H,20,24)(H,25,26)(H4,16,17,19)/t7-,8+,11+,12+,13+/m0/s1

InChIKey

CRDJGWHXPDRCAM-RFCPQYNYSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2S)-2,3-dihydroxy-1-(propanoylamino)propyl]-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]+	388.18266	191.9
[M+Na]+	410.16460	191.2
[M-H]-	386.16810	191.6
[M+NH4]+	405.20920	197.8
[M+K]+	426.13854	193.5
[M+H-H2O]+	370.17264	183.1
[M+HCOO]-	432.17358	207.4
[M+CH3COO]-	446.18923	232.5
[M+Na-2H]-	408.15005	185.8
[M]+	387.17483	186.5
[M]-	387.17593	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.18266

191.9

[M+Na]+

410.16460

191.2

[M-H]-

386.16810

191.6

[M+NH4]+

405.20920

197.8

[M+K]+

426.13854

193.5

[M+H-H2O]+

370.17264

183.1

[M+HCOO]-

432.17358

207.4

[M+CH3COO]-

446.18923

232.5

[M+Na-2H]-

408.15005

185.8

[M]+

387.17483

186.5

[M]-

387.17593

186.5

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

Chembl1179055

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe