PubChemLite - 73771-25-2 (C16H30N2O10)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C16H30N2O10/c19-5-7-9(21)11(23)13(25)15(27-7)17-1-2-18(4-3-17)16-14(26)12(24)10(22)8(6-20)28-16/h7-16,19-26H,1-6H2/t7-,8-,9-,10-,11+,12+,13-,14-,15?,16?/m1/s1

InChIKey

AAHLQODCOIMLFS-CNMPHPJXSA-N

Compound name

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazin-1-yl]oxane-3,4,5-triol

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]+	411.19731	200.7
[M+Na]+	433.17925	201.6
[M-H]-	409.18275	197.8
[M+NH4]+	428.22385	200.3
[M+K]+	449.15319	200.9
[M+H-H2O]+	393.18729	192.1
[M+HCOO]-	455.18823	197.5
[M+CH3COO]-	469.20388	213.6
[M+Na-2H]-	431.16470	194.0
[M]+	410.18948	192.1
[M]-	410.19058	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.19731

200.7

[M+Na]+

433.17925

201.6

[M-H]-

409.18275

197.8

[M+NH4]+

428.22385

200.3

[M+K]+

449.15319

200.9

[M+H-H2O]+

393.18729

192.1

[M+HCOO]-

455.18823

197.5

[M+CH3COO]-

469.20388

213.6

[M+Na-2H]-

431.16470

194.0

[M]+

410.18948

192.1

[M]-

410.19058

192.1

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

73771-25-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe