PubChemLite - Kasugamycin (C14H25N3O9)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H](C[C@@H]([C@H](O1)OC2[C@@H]([C@H](C([C@@H]([C@@H]2O)O)O)O)O)N)N=C(C(=O)O)N

InChI

InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6?,7+,8+,9-,10+,11?,14-/m1/s1

InChIKey

PVTHJAPFENJVNC-UQTMRZPGSA-N

Compound name

2-amino-2-[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]iminoacetic 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]+	380.16638	186.1
[M+Na]+	402.14832	187.8
[M-H]-	378.15182	185.5
[M+NH4]+	397.19292	191.8
[M+K]+	418.12226	188.4
[M+H-H2O]+	362.15636	178.9
[M+HCOO]-	424.15730	194.7
[M+CH3COO]-	438.17295	221.4
[M+Na-2H]-	400.13377	179.4
[M]+	379.15855	178.0
[M]-	379.15965	178.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.16638

186.1

[M+Na]+

402.14832

187.8

[M-H]-

378.15182

185.5

[M+NH4]+

397.19292

191.8

[M+K]+

418.12226

188.4

[M+H-H2O]+

362.15636

178.9

[M+HCOO]-

424.15730

194.7

[M+CH3COO]-

438.17295

221.4

[M+Na-2H]-

400.13377

179.4

[M]+

379.15855

178.0

[M]-

379.15965

178.0

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

Kasugamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe