Antibiotic xk 62-4 (C21H43N5O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H43N5O7/c1-21(29)9-30-20(15(28)18(21)25-2)33-17-13(24)7-12(23)16(14(17)27)32-19-11(22)6-5-10(31-19)8-26(3)4/h10-20,25,27-29H,5-9,22-24H2,1-4H3

InChIKey

JIKGJIHKYFTHPO-UHFFFAOYSA-N

Compound name

2-[4,6-diamino-3-[3-amino-6-[(dimethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]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]+	478.323526	219.8
[M+Na]+	500.305468	218.9
[M-H]-	476.308974	224.9
[M+NH4]+	495.350073	223.5
[M+K]+	516.279408	221.0
[M+H-H2O]+	460.313510	211.2
[M+HCOO]-	522.314451	228.1
[M+CH3COO]-	536.330101	253.9
[M+Na-2H]-	498.290916	255.1
[M]+	477.31570142	211.8
[M]-	477.31679858	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.323526

219.8

[M+Na]+

500.305468

218.9

[M-H]-

476.308974

224.9

[M+NH4]+

495.350073

223.5

[M+K]+

516.279408

221.0

[M+H-H2O]+

460.313510

211.2

[M+HCOO]-

522.314451

228.1

[M+CH3COO]-

536.330101

253.9

[M+Na-2H]-

498.290916

255.1

[M]+

477.31570142

211.8

[M]-

477.31679858

211.8

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

Antibiotic xk 62-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe