PubChemLite - Pramanicin (C19H31NO6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC[C@@H]1[C@H](O1)/C=C/C(=O)[C@]2([C@H]([C@@H](NC2=O)CO)O)O

InChI

InChI=1S/C19H31NO6/c1-2-3-4-5-6-7-8-9-14-15(26-14)10-11-16(22)19(25)17(23)13(12-21)20-18(19)24/h10-11,13-15,17,21,23,25H,2-9,12H2,1H3,(H,20,24)/b11-10+/t13-,14+,15+,17-,19+/m0/s1

InChIKey

BOWRHOKHYKPEAR-YRMVZDNFSA-N

Compound name

(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one

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]+	370.22243	185.3
[M+Na]+	392.20437	191.1
[M-H]-	368.20787	186.0
[M+NH4]+	387.24897	191.9
[M+K]+	408.17831	185.5
[M+H-H2O]+	352.21241	180.4
[M+HCOO]-	414.21335	196.7
[M+CH3COO]-	428.22900	210.7
[M+Na-2H]-	390.18982	182.4
[M]+	369.21460	190.0
[M]-	369.21570	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.22243

185.3

[M+Na]+

392.20437

191.1

[M-H]-

368.20787

186.0

[M+NH4]+

387.24897

191.9

[M+K]+

408.17831

185.5

[M+H-H2O]+

352.21241

180.4

[M+HCOO]-

414.21335

196.7

[M+CH3COO]-

428.22900

210.7

[M+Na-2H]-

390.18982

182.4

[M]+

369.21460

190.0

[M]-

369.21570

190.0

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

Pramanicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe