PubChemLite - Pirlimycin (C17H31ClN2O5S)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1CCN[C@@H](C1)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl

InChI

InChI=1S/C17H31ClN2O5S/c1-4-9-5-6-19-10(7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8-,9+,10-,11+,12-,13+,14+,15+,17+/m0/s1

InChIKey

HBJOXQRURQPDEX-MHXMMLMNSA-N

Compound name

(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-ethylpiperidine-2-carboxamide

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]+	411.17148	193.7
[M+Na]+	433.15342	194.0
[M-H]-	409.15692	192.5
[M+NH4]+	428.19802	199.9
[M+K]+	449.12736	190.1
[M+H-H2O]+	393.16146	188.1
[M+HCOO]-	455.16240	189.9
[M+CH3COO]-	469.17805	217.8
[M+Na-2H]-	431.13887	185.8
[M]+	410.16365	189.6
[M]-	410.16475	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.17148

193.7

[M+Na]+

433.15342

194.0

[M-H]-

409.15692

192.5

[M+NH4]+

428.19802

199.9

[M+K]+

449.12736

190.1

[M+H-H2O]+

393.16146

188.1

[M+HCOO]-

455.16240

189.9

[M+CH3COO]-

469.17805

217.8

[M+Na-2H]-

431.13887

185.8

[M]+

410.16365

189.6

[M]-

410.16475

189.6

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

Pirlimycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe