PubChemLite - Clavamycin a (C16H22N4O9)

Structural Information

Molecular Formula

SMILES

C1[C@H]2N(C1=O)C[C@@H](O2)C(C(C(=O)NC(C([C@H]3CN4[C@@H](O3)CC4=O)O)C(=O)O)N)O

InChI

InChI=1S/C16H22N4O9/c17-11(13(23)5-3-19-7(21)1-9(19)28-5)15(25)18-12(16(26)27)14(24)6-4-20-8(22)2-10(20)29-6/h5-6,9-14,23-24H,1-4,17H2,(H,18,25)(H,26,27)/t5-,6-,9+,10+,11?,12?,13?,14?/m1/s1

InChIKey

SAFJOTXIKNUGOJ-LNWOBJSJSA-N

Compound name

2-[[2-amino-3-hydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoyl]amino]-3-hydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid

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]+	415.14595	193.8
[M+Na]+	437.12789	186.8
[M-H]-	413.13139	194.4
[M+NH4]+	432.17249	186.6
[M+K]+	453.10183	197.0
[M+H-H2O]+	397.13593	176.5
[M+HCOO]-	459.13687	196.0
[M+CH3COO]-	473.15252	233.7
[M+Na-2H]-	435.11334	185.0
[M]+	414.13812	205.9
[M]-	414.13922	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.14595

193.8

[M+Na]+

437.12789

186.8

[M-H]-

413.13139

194.4

[M+NH4]+

432.17249

186.6

[M+K]+

453.10183

197.0

[M+H-H2O]+

397.13593

176.5

[M+HCOO]-

459.13687

196.0

[M+CH3COO]-

473.15252

233.7

[M+Na-2H]-

435.11334

185.0

[M]+

414.13812

205.9

[M]-

414.13922

205.9

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

Clavamycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe