PubChemLite - Chembl61018 (C14H23N7O7)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)OCCN=[N+]=[N-])C(=O)O)N=C(N)N

InChI

InChI=1S/C14H23N7O7/c1-6(23)19-10-7(20-14(15)16)4-9(13(25)26)28-12(10)11(8(24)5-22)27-3-2-18-21-17/h4,7-8,10-12,22,24H,2-3,5H2,1H3,(H,19,23)(H,25,26)(H4,15,16,20)/t7-,8+,10+,11+,12+/m0/s1

InChIKey

UFUHVFRFWJTIFK-RULNCXCMSA-N

Compound name

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(2-azidoethoxy)-2,3-dihydroxypropyl]-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]+	402.17318	186.0
[M+Na]+	424.15512	184.7
[M-H]-	400.15862	188.1
[M+NH4]+	419.19972	219.8
[M+K]+	440.12906	182.1
[M+H-H2O]+	384.16316	180.5
[M+HCOO]-	446.16410	222.6
[M+CH3COO]-	460.17975	231.3
[M+Na-2H]-	422.14057	186.9
[M]+	401.16535	179.7
[M]-	401.16645	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.17318

186.0

[M+Na]+

424.15512

184.7

[M-H]-

400.15862

188.1

[M+NH4]+

419.19972

219.8

[M+K]+

440.12906

182.1

[M+H-H2O]+

384.16316

180.5

[M+HCOO]-

446.16410

222.6

[M+CH3COO]-

460.17975

231.3

[M+Na-2H]-

422.14057

186.9

[M]+

401.16535

179.7

[M]-

401.16645

179.7

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

Chembl61018

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe