Gentamicin x2 (C19H38N4O10)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N)N)O

InChI

InChI=1S/C19H38N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h6-18,23-29H,3-5,20-22H2,1-2H3/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1

InChIKey

HFLKNINDVFJPQT-ZFAMMYHGSA-N

Compound name

(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)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]+	483.266076	211.3
[M+Na]+	505.248018	212.0
[M-H]-	481.251524	203.2
[M+NH4]+	500.292623	211.1
[M+K]+	521.221958	214.6
[M+H-H2O]+	465.256060	201.4
[M+HCOO]-	527.257001	213.5
[M+CH3COO]-	541.272651	246.6
[M+Na-2H]-	503.233466	242.5
[M]+	482.25825142	217.1
[M]-	482.25934858	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.266076

211.3

[M+Na]+

505.248018

212.0

[M-H]-

481.251524

203.2

[M+NH4]+

500.292623

211.1

[M+K]+

521.221958

214.6

[M+H-H2O]+

465.256060

201.4

[M+HCOO]-

527.257001

213.5

[M+CH3COO]-

541.272651

246.6

[M+Na-2H]-

503.233466

242.5

[M]+

482.25825142

217.1

[M]-

482.25934858

217.1

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

Gentamicin x2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe