5-deoxygentamicin c(sub 1) (C21H43N5O7)

Structural Information

Molecular Formula

SMILES

CC(C1CCC(C(O1)OC2CC(C(C(C2N)O)N)OC3C(C(C(CO3)(C)O)NC)O)N)NC

InChI

InChI=1S/C21H43N5O7/c1-9(25-3)11-6-5-10(22)19(31-11)32-12-7-13(15(24)16(27)14(12)23)33-20-17(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3

InChIKey

XKXZNTULXUJLSZ-UHFFFAOYSA-N

Compound name

2-[2,4-diamino-5-[3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-3-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	220.0
[M+Na]+	500.305468	218.6
[M-H]-	476.308974	223.7
[M+NH4]+	495.350073	223.0
[M+K]+	516.279408	220.2
[M+H-H2O]+	460.313510	211.6
[M+HCOO]-	522.314451	226.8
[M+CH3COO]-	536.330101	252.3
[M+Na-2H]-	498.290916	253.3
[M]+	477.31570142	210.3
[M]-	477.31679858	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.323526

220.0

[M+Na]+

500.305468

218.6

[M-H]-

476.308974

223.7

[M+NH4]+

495.350073

223.0

[M+K]+

516.279408

220.2

[M+H-H2O]+

460.313510

211.6

[M+HCOO]-

522.314451

226.8

[M+CH3COO]-

536.330101

252.3

[M+Na-2H]-

498.290916

253.3

[M]+

477.31570142

210.3

[M]-

477.31679858

210.3

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

5-deoxygentamicin c(sub 1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe