PubChemLite - 4'-deoxybutirosin a (C21H41N5O11)

Structural Information

Molecular Formula

SMILES

C1C(OC(C(C1O)N)OC2C(CC(C(C2OC3C(C(C(O3)CO)O)O)O)NC(=O)C(CCN)O)N)CN

InChI

InChI=1S/C21H41N5O11/c22-2-1-10(28)19(33)26-9-4-8(24)17(36-20-13(25)11(29)3-7(5-23)34-20)18(14(9)30)37-21-16(32)15(31)12(6-27)35-21/h7-18,20-21,27-32H,1-6,22-25H2,(H,26,33)

InChIKey

CKUCUKKMHITAIF-UHFFFAOYSA-N

Compound name

4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide

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]+	540.28758	228.7
[M+Na]+	562.26952	227.6
[M-H]-	538.27302	222.7
[M+NH4]+	557.31412	228.8
[M+K]+	578.24346	236.7
[M+H-H2O]+	522.27756	217.1
[M+HCOO]-	584.27850	230.5
[M+CH3COO]-	598.29415	234.5
[M+Na-2H]-	560.25497	257.9
[M]+	539.27975	237.4
[M]-	539.28085	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.28758

228.7

[M+Na]+

562.26952

227.6

[M-H]-

538.27302

222.7

[M+NH4]+

557.31412

228.8

[M+K]+

578.24346

236.7

[M+H-H2O]+

522.27756

217.1

[M+HCOO]-

584.27850

230.5

[M+CH3COO]-

598.29415

234.5

[M+Na-2H]-

560.25497

257.9

[M]+

539.27975

237.4

[M]-

539.28085

237.4

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

4'-deoxybutirosin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe