PubChemLite - Antibiotic fr 900482 (C14H15N3O6)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@@H](N2)[C@]3([C@H](C4=C(N1O3)C=C(C=C4O)C=O)COC(=O)N)O

InChI

InChI=1S/C14H15N3O6/c15-13(20)22-5-7-11-9(1-6(4-18)2-10(11)19)17-3-8-12(16-8)14(7,21)23-17/h1-2,4,7-8,12,16,19,21H,3,5H2,(H2,15,20)/t7-,8+,12+,14+/m0/s1

InChIKey

XVPSPMLUMQEEIU-PWLJWKHCSA-N

Compound name

[(8R,9R,10R,12R)-4-formyl-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl carbamate

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]+	322.10338	176.2
[M+Na]+	344.08532	186.3
[M-H]-	320.08882	175.2
[M+NH4]+	339.12992	185.0
[M+K]+	360.05926	181.6
[M+H-H2O]+	304.09336	170.0
[M+HCOO]-	366.09430	184.1
[M+CH3COO]-	380.10995	208.2
[M+Na-2H]-	342.07077	182.2
[M]+	321.09555	179.6
[M]-	321.09665	179.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

322.10338

176.2

[M+Na]+

344.08532

186.3

[M-H]-

320.08882

175.2

[M+NH4]+

339.12992

185.0

[M+K]+

360.05926

181.6

[M+H-H2O]+

304.09336

170.0

[M+HCOO]-

366.09430

184.1

[M+CH3COO]-

380.10995

208.2

[M+Na-2H]-

342.07077

182.2

[M]+

321.09555

179.6

[M]-

321.09665

179.6

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

Antibiotic fr 900482

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe