PubChemLite - Antibiotic g-52 (C20H39N5O7)

Structural Information

Molecular Formula

SMILES

CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CNC)N)N)N)O

InChI

InChI=1S/C20H39N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2/h4,10-19,24-28H,5-8,21-23H2,1-3H3

InChIKey

ARCVBMPERJRMKB-UHFFFAOYSA-N

Compound name

2-[4,6-diamino-3-[[3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-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]+	462.29222	214.3
[M+Na]+	484.27416	214.6
[M-H]-	460.27766	218.7
[M+NH4]+	479.31876	218.1
[M+K]+	500.24810	215.3
[M+H-H2O]+	444.28220	205.5
[M+HCOO]-	506.28314	223.8
[M+CH3COO]-	520.29879	247.8
[M+Na-2H]-	482.25961	248.0
[M]+	461.28439	206.2
[M]-	461.28549	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.29222

214.3

[M+Na]+

484.27416

214.6

[M-H]-

460.27766

218.7

[M+NH4]+

479.31876

218.1

[M+K]+

500.24810

215.3

[M+H-H2O]+

444.28220

205.5

[M+HCOO]-

506.28314

223.8

[M+CH3COO]-

520.29879

247.8

[M+Na-2H]-

482.25961

248.0

[M]+

461.28439

206.2

[M]-

461.28549

206.2

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

Antibiotic g-52

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe