O-2-amino-2-deoxy-alpha-d-glucopyranosyl)-(1-4)-o-(3-amino-3-deoxy-alpha-d-d-streptamine (C22H43N5O13)

Structural Information

Molecular Formula

SMILES

C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CO)O)O)N)N

InChI

InChI=1S/C22H43N5O13/c23-2-1-8(30)20(36)27-7-3-6(24)18(39-21-12(26)15(33)14(32)10(5-29)37-21)17(35)19(7)40-22-16(34)11(25)13(31)9(4-28)38-22/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)

InChIKey

ORNOJRRZMQPSDP-UHFFFAOYSA-N

Compound name

4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-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]+	586.293046	229.2
[M+Na]+	608.274988	227.4
[M-H]-	584.278494	222.2
[M+NH4]+	603.319593	228.7
[M+K]+	624.248928	233.2
[M+H-H2O]+	568.283030	218.9
[M+HCOO]-	630.283971	230.5
[M+CH3COO]-	644.299621	234.5
[M+Na-2H]-	606.260436	263.0
[M]+	585.28522142	236.5
[M]-	585.28631858	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.293046

229.2

[M+Na]+

608.274988

227.4

[M-H]-

584.278494

222.2

[M+NH4]+

603.319593

228.7

[M+K]+

624.248928

233.2

[M+H-H2O]+

568.283030

218.9

[M+HCOO]-

630.283971

230.5

[M+CH3COO]-

644.299621

234.5

[M+Na-2H]-

606.260436

263.0

[M]+

585.28522142

236.5

[M]-

585.28631858

236.5

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

O-2-amino-2-deoxy-alpha-d-glucopyranosyl)-(1-4)-o-(3-amino-3-deoxy-alpha-d-d-streptamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe