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]+	338.196206	185.7
[M+Na]+	360.178148	188.4
[M-H]-	336.181654	186.1
[M+NH4]+	355.222753	201.4
[M+K]+	376.152088	186.2
[M+H-H2O]+	320.186190	179.9
[M+HCOO]-	382.187131	199.0
[M+CH3COO]-	396.202781	207.4
[M+Na-2H]-	358.163596	178.5
[M]+	337.18838142	185.6
[M]-	337.18947858	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.196206

185.7

[M+Na]+

360.178148

188.4

[M-H]-

336.181654

186.1

[M+NH4]+

355.222753

201.4

[M+K]+

376.152088

186.2

[M+H-H2O]+

320.186190

179.9

[M+HCOO]-

382.187131

199.0

[M+CH3COO]-

396.202781

207.4

[M+Na-2H]-

358.163596

178.5

[M]+

337.18838142

185.6

[M]-

337.18947858

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