Triangularine (C18H25NO5)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO

InChI

InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4-,13-5-/t15-,16-/m1/s1

InChIKey

GOENJWUGVSLZDQ-NCLHDQKXSA-N

Compound name

[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

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]+	336.180556	184.2
[M+Na]+	358.162498	187.9
[M-H]-	334.166004	185.1
[M+NH4]+	353.207103	200.2
[M+K]+	374.136438	185.6
[M+H-H2O]+	318.170540	178.4
[M+HCOO]-	380.171481	199.1
[M+CH3COO]-	394.187131	206.9
[M+Na-2H]-	356.147946	177.9
[M]+	335.17273142	185.6
[M]-	335.17382858	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

336.180556

184.2

[M+Na]+

358.162498

187.9

[M-H]-

334.166004

185.1

[M+NH4]+

353.207103

200.2

[M+K]+

374.136438

185.6

[M+H-H2O]+

318.170540

178.4

[M+HCOO]-

380.171481

199.1

[M+CH3COO]-

394.187131

206.9

[M+Na-2H]-

356.147946

177.9

[M]+

335.17273142

185.6

[M]-

335.17382858

185.6

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

Triangularine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe