PubChemLite - Gentamicin c1a (C19H39N5O7)

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](CC[C@H](O3)CN)N)N)N)O

InChI

InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1

InChIKey

VEGXETMJINRLTH-BOZYPMBZSA-N

Compound name

(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)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]+	450.29222	211.5
[M+Na]+	472.27416	211.4
[M-H]-	448.27766	215.2
[M+NH4]+	467.31876	215.5
[M+K]+	488.24810	212.1
[M+H-H2O]+	432.28220	203.1
[M+HCOO]-	494.28314	219.3
[M+CH3COO]-	508.29879	245.3
[M+Na-2H]-	470.25961	244.3
[M]+	449.28439	200.9
[M]-	449.28549	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.29222

211.5

[M+Na]+

472.27416

211.4

[M-H]-

448.27766

215.2

[M+NH4]+

467.31876

215.5

[M+K]+

488.24810

212.1

[M+H-H2O]+

432.28220

203.1

[M+HCOO]-

494.28314

219.3

[M+CH3COO]-

508.29879

245.3

[M+Na-2H]-

470.25961

244.3

[M]+

449.28439

200.9

[M]-

449.28549

200.9

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

Gentamicin c1a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe