PubChemLite - Coelimycin p1 (C17H20N2O4S)

Structural Information

Molecular Formula

SMILES

C/C=C/C(=O)/C/1=C/C(=C\2/C=CCCN2)/SC[C@@H](C(=O)O1)NC(=O)C

InChI

InChI=1S/C17H20N2O4S/c1-3-6-14(21)15-9-16(12-7-4-5-8-18-12)24-10-13(17(22)23-15)19-11(2)20/h3-4,6-7,9,13,18H,5,8,10H2,1-2H3,(H,19,20)/b6-3+,15-9-,16-12+/t13-/m0/s1

InChIKey

RHGMVWUZXGSXCT-IAGKGVPHSA-N

Compound name

N-[(3R,6E,7Z)-8-[(E)-but-2-enoyl]-6-(2,3-dihydro-1H-pyridin-6-ylidene)-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]acetamide

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]+	349.12166	168.0
[M+Na]+	371.10360	171.4
[M-H]-	347.10710	169.9
[M+NH4]+	366.14820	172.6
[M+K]+	387.07754	170.5
[M+H-H2O]+	331.11164	163.6
[M+HCOO]-	393.11258	172.3
[M+CH3COO]-	407.12823	233.4
[M+Na-2H]-	369.08905	164.8
[M]+	348.11383	166.2
[M]-	348.11493	166.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.12166

168.0

[M+Na]+

371.10360

171.4

[M-H]-

347.10710

169.9

[M+NH4]+

366.14820

172.6

[M+K]+

387.07754

170.5

[M+H-H2O]+

331.11164

163.6

[M+HCOO]-

393.11258

172.3

[M+CH3COO]-

407.12823

233.4

[M+Na-2H]-

369.08905

164.8

[M]+

348.11383

166.2

[M]-

348.11493

166.2

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

Coelimycin p1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe