PubChemLite - 52275-05-5 (C18H36N4O10)

Structural Information

Molecular Formula

SMILES

CNC1CC(C(C(C1O)OC2C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CN)O)O)N)N

InChI

InChI=1S/C18H36N4O10/c1-22-6-2-5(20)15(31-17-9(21)13(27)11(25)7(3-19)29-17)16(10(6)24)32-18-14(28)12(26)8(4-23)30-18/h5-18,22-28H,2-4,19-21H2,1H3

InChIKey

WNWOJBZDUXYCGN-UHFFFAOYSA-N

Compound name

5-amino-6-[6-amino-2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-(methylamino)cyclohexyl]oxy-2-(aminomethyl)oxane-3,4-diol

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]+	469.25041	215.6
[M+Na]+	491.23235	216.1
[M-H]-	467.23585	208.3
[M+NH4]+	486.27695	215.7
[M+K]+	507.20629	223.9
[M+H-H2O]+	451.24039	205.4
[M+HCOO]-	513.24133	217.8
[M+CH3COO]-	527.25698	243.0
[M+Na-2H]-	489.21780	242.2
[M]+	468.24258	220.3
[M]-	468.24368	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.25041

215.6

[M+Na]+

491.23235

216.1

[M-H]-

467.23585

208.3

[M+NH4]+

486.27695

215.7

[M+K]+

507.20629

223.9

[M+H-H2O]+

451.24039

205.4

[M+HCOO]-

513.24133

217.8

[M+CH3COO]-

527.25698

243.0

[M+Na-2H]-

489.21780

242.2

[M]+

468.24258

220.3

[M]-

468.24368

220.3

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

52275-05-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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