PubChemLite - 3',4'-dideoxybutirosin a (C21H41N5O10)

Structural Information

Molecular Formula

SMILES

C1CC(C(OC1CN)OC2C(CC(C(C2OC3C(C(C(O3)CO)O)O)O)NC(=O)C(CCN)O)N)N

InChI

InChI=1S/C21H41N5O10/c22-4-3-12(28)19(32)26-11-5-10(25)17(35-20-9(24)2-1-8(6-23)33-20)18(14(11)29)36-21-16(31)15(30)13(7-27)34-21/h8-18,20-21,27-31H,1-7,22-25H2,(H,26,32)

InChIKey

YVQJUNRBUJDPOZ-UHFFFAOYSA-N

Compound name

4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-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]+	524.29262	228.0
[M+Na]+	546.27456	227.1
[M-H]-	522.27806	221.9
[M+NH4]+	541.31916	228.1
[M+K]+	562.24850	235.9
[M+H-H2O]+	506.28260	215.9
[M+HCOO]-	568.28354	229.8
[M+CH3COO]-	582.29919	233.9
[M+Na-2H]-	544.26001	256.8
[M]+	523.28479	237.6
[M]-	523.28589	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.29262

228.0

[M+Na]+

546.27456

227.1

[M-H]-

522.27806

221.9

[M+NH4]+

541.31916

228.1

[M+K]+

562.24850

235.9

[M+H-H2O]+

506.28260

215.9

[M+HCOO]-

568.28354

229.8

[M+CH3COO]-

582.29919

233.9

[M+Na-2H]-

544.26001

256.8

[M]+

523.28479

237.6

[M]-

523.28589

237.6

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

3',4'-dideoxybutirosin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe