Ns00123976 (C22H45N5O12)

Structural Information

Molecular Formula

SMILES

C1C(C(C(C(C1NCC(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N

InChI

InChI=1S/C22H45N5O12/c23-2-1-7(29)5-27-9-3-8(25)19(38-22-17(34)16(33)14(31)10(4-24)36-22)18(35)20(9)39-21-15(32)12(26)13(30)11(6-28)37-21/h7-22,27-35H,1-6,23-26H2

InChIKey

OCFOTEIMZBKQFS-UHFFFAOYSA-N

Compound name

2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(4-amino-2-hydroxybutyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)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]+	572.313736	226.8
[M+Na]+	594.295678	225.7
[M-H]-	570.299184	218.9
[M+NH4]+	589.340283	226.3
[M+K]+	610.269618	231.8
[M+H-H2O]+	554.303720	216.8
[M+HCOO]-	616.304661	228.2
[M+CH3COO]-	630.320311	232.3
[M+Na-2H]-	592.281126	260.4
[M]+	571.30591142	233.4
[M]-	571.30700858	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.313736

226.8

[M+Na]+

594.295678

225.7

[M-H]-

570.299184

218.9

[M+NH4]+

589.340283

226.3

[M+K]+

610.269618

231.8

[M+H-H2O]+

554.303720

216.8

[M+HCOO]-

616.304661

228.2

[M+CH3COO]-

630.320311

232.3

[M+Na-2H]-

592.281126

260.4

[M]+

571.30591142

233.4

[M]-

571.30700858

233.4

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

Ns00123976

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe