PubChemLite - 20744-51-8 (C12H25N3O7)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O)N

InChI

InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-9(19)6(15)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/t3-,4+,5+,6-,7+,8+,9+,10-,11-,12+/m0/s1

InChIKey

WPYNTQYMFOTKRF-OSDBSAJISA-N

Compound name

(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-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]+	324.17653	175.8
[M+Na]+	346.15847	178.9
[M-H]-	322.16197	175.0
[M+NH4]+	341.20307	184.0
[M+K]+	362.13241	177.6
[M+H-H2O]+	306.16651	168.8
[M+HCOO]-	368.16745	185.6
[M+CH3COO]-	382.18310	209.9
[M+Na-2H]-	344.14392	170.7
[M]+	323.16870	165.9
[M]-	323.16980	165.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

324.17653

175.8

[M+Na]+

346.15847

178.9

[M-H]-

322.16197

175.0

[M+NH4]+

341.20307

184.0

[M+K]+

362.13241

177.6

[M+H-H2O]+

306.16651

168.8

[M+HCOO]-

368.16745

185.6

[M+CH3COO]-

382.18310

209.9

[M+Na-2H]-

344.14392

170.7

[M]+

323.16870

165.9

[M]-

323.16980

165.9

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

20744-51-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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