PubChemLite - Crotocin (C19H24O5)

Structural Information

Molecular Formula

SMILES

C/C=C\C(=O)O[C@@H]1C[C@@H]2[C@]3(C1([C@@]4([C@H](O2)C=C([C@H]5[C@@H]4O5)C)C)C)CO3

InChI

InChI=1S/C19H24O5/c1-5-6-14(20)23-12-8-13-19(9-21-19)18(12,4)17(3)11(22-13)7-10(2)15-16(17)24-15/h5-7,11-13,15-16H,8-9H2,1-4H3/b6-5-/t11-,12-,13-,15+,16+,17-,18?,19+/m1/s1

InChIKey

LAQCZBYXNRANFU-PMKNNYEISA-N

Compound name

[(2R,3R,5S,8R,10R,12R,13S)-1,2,6-trimethylspiro[4,9-dioxatetracyclo[8.2.1.02,8.03,5]tridec-6-ene-13,2'-oxirane]-12-yl] (Z)-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]+	333.16966	182.1
[M+Na]+	355.15160	190.6
[M-H]-	331.15510	190.4
[M+NH4]+	350.19620	191.5
[M+K]+	371.12554	193.4
[M+H-H2O]+	315.15964	178.6
[M+HCOO]-	377.16058	187.1
[M+CH3COO]-	391.17623	190.5
[M+Na-2H]-	353.13705	185.5
[M]+	332.16183	192.0
[M]-	332.16293	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.16966

182.1

[M+Na]+

355.15160

190.6

[M-H]-

331.15510

190.4

[M+NH4]+

350.19620

191.5

[M+K]+

371.12554

193.4

[M+H-H2O]+

315.15964

178.6

[M+HCOO]-

377.16058

187.1

[M+CH3COO]-

391.17623

190.5

[M+Na-2H]-

353.13705

185.5

[M]+

332.16183

192.0

[M]-

332.16293

192.0

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

Crotocin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe