PubChemLite - Antibiotic xk 62-3 (C20H41N5O7)

Structural Information

Molecular Formula

SMILES

CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CCC(O3)CN)N)NC)N)O

InChI

InChI=1S/C20H41N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)31-15-11(23)6-12(24-2)16(13(15)26)32-18-10(22)5-4-9(7-21)30-18/h9-19,24-28H,4-8,21-23H2,1-3H3

InChIKey

CRXGSOIRPYQOTQ-UHFFFAOYSA-N

Compound name

2-[6-amino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

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]+	464.30788	214.8
[M+Na]+	486.28982	214.2
[M-H]-	462.29332	218.7
[M+NH4]+	481.33442	218.5
[M+K]+	502.26376	215.1
[M+H-H2O]+	446.29786	206.3
[M+HCOO]-	508.29880	222.9
[M+CH3COO]-	522.31445	248.3
[M+Na-2H]-	484.27527	248.0
[M]+	463.30005	205.4
[M]-	463.30115	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.30788

214.8

[M+Na]+

486.28982

214.2

[M-H]-

462.29332

218.7

[M+NH4]+

481.33442

218.5

[M+K]+

502.26376

215.1

[M+H-H2O]+

446.29786

206.3

[M+HCOO]-

508.29880

222.9

[M+CH3COO]-

522.31445

248.3

[M+Na-2H]-

484.27527

248.0

[M]+

463.30005

205.4

[M]-

463.30115

205.4

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

Antibiotic xk 62-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe