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]+	411.197306	200.7
[M+Na]+	433.179248	201.6
[M-H]-	409.182754	197.8
[M+NH4]+	428.223853	200.3
[M+K]+	449.153188	200.9
[M+H-H2O]+	393.187290	192.1
[M+HCOO]-	455.188231	197.5
[M+CH3COO]-	469.203881	213.6
[M+Na-2H]-	431.164696	194.0
[M]+	410.18948142	192.1
[M]-	410.19057858	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.197306

200.7

[M+Na]+

433.179248

201.6

[M-H]-

409.182754

197.8

[M+NH4]+

428.223853

200.3

[M+K]+

449.153188

200.9

[M+H-H2O]+

393.187290

192.1

[M+HCOO]-

455.188231

197.5

[M+CH3COO]-

469.203881

213.6

[M+Na-2H]-

431.164696

194.0

[M]+

410.18948142

192.1

[M]-

410.19057858

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