PubChemLite - Istamycin a3 disulfate trihydrate (C17H34N6O5)

Structural Information

Molecular Formula

SMILES

CNCC1CCC(C(O1)OC2C(CC(C(C2O)N(C)C(=O)CN=CN)O)N)N

InChI

InChI=1S/C17H34N6O5/c1-21-6-9-3-4-10(19)17(27-9)28-16-11(20)5-12(24)14(15(16)26)23(2)13(25)7-22-8-18/h8-12,14-17,21,24,26H,3-7,19-20H2,1-2H3,(H2,18,22)

InChIKey

POVPICANTPAKDE-UHFFFAOYSA-N

Compound name

N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide

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]+	403.26634	197.3
[M+Na]+	425.24828	196.7
[M-H]-	401.25178	201.7
[M+NH4]+	420.29288	204.2
[M+K]+	441.22222	197.5
[M+H-H2O]+	385.25632	187.8
[M+HCOO]-	447.25726	214.2
[M+CH3COO]-	461.27291	242.7
[M+Na-2H]-	423.23373	192.5
[M]+	402.25851	189.3
[M]-	402.25961	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.26634

197.3

[M+Na]+

425.24828

196.7

[M-H]-

401.25178

201.7

[M+NH4]+

420.29288

204.2

[M+K]+

441.22222

197.5

[M+H-H2O]+

385.25632

187.8

[M+HCOO]-

447.25726

214.2

[M+CH3COO]-

461.27291

242.7

[M+Na-2H]-

423.23373

192.5

[M]+

402.25851

189.3

[M]-

402.25961

189.3

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

Istamycin a3 disulfate trihydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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