PubChemLite - Sarranicine (C18H27NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H27NO5/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/h4-5,14-16,20H,6-11H2,1-3H3/b12-4+,13-5-/t14-,15-,16-/m1/s1

InChIKey

YMUQRQKYYOWGPN-MBQDPZAHSA-N

Compound name

[(1S,7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-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]+	338.19621	185.7
[M+Na]+	360.17815	188.4
[M-H]-	336.18165	186.1
[M+NH4]+	355.22275	201.4
[M+K]+	376.15209	186.2
[M+H-H2O]+	320.18619	179.9
[M+HCOO]-	382.18713	199.0
[M+CH3COO]-	396.20278	207.4
[M+Na-2H]-	358.16360	178.5
[M]+	337.18838	185.6
[M]-	337.18948	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.19621

185.7

[M+Na]+

360.17815

188.4

[M-H]-

336.18165

186.1

[M+NH4]+

355.22275

201.4

[M+K]+

376.15209

186.2

[M+H-H2O]+

320.18619

179.9

[M+HCOO]-

382.18713

199.0

[M+CH3COO]-

396.20278

207.4

[M+Na-2H]-

358.16360

178.5

[M]+

337.18838

185.6

[M]-

337.18948

185.6

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

Sarranicine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe