Lactucin (C15H16O5)

Structural Information

Molecular Formula

SMILES

CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)CO

InChI

InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12+,13-,14-/m0/s1

InChIKey

VJQAFLAZRVKAKM-VZLIPTOUSA-N

Compound name

(3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione

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]+	277.107036	159.4
[M+Na]+	299.088978	167.7
[M-H]-	275.092484	165.2
[M+NH4]+	294.133583	178.2
[M+K]+	315.062918	167.4
[M+H-H2O]+	259.097020	157.5
[M+HCOO]-	321.097961	175.6
[M+CH3COO]-	335.113611	198.6
[M+Na-2H]-	297.074426	158.5
[M]+	276.09921142	157.8
[M]-	276.10030858	157.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

277.107036

159.4

[M+Na]+

299.088978

167.7

[M-H]-

275.092484

165.2

[M+NH4]+

294.133583

178.2

[M+K]+

315.062918

167.4

[M+H-H2O]+

259.097020

157.5

[M+HCOO]-

321.097961

175.6

[M+CH3COO]-

335.113611

198.6

[M+Na-2H]-

297.074426

158.5

[M]+

276.09921142

157.8

[M]-

276.10030858

157.8

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

Lactucin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe