Periconicin a (C20H28O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2C[C@@]3(CCC(=C3C/C=C(\[C@@H]2C(=O)[C@H]1O)/C=O)C(C)C)C

InChI

InChI=1S/C20H28O3/c1-11(2)14-7-8-20(4)9-15-12(3)18(22)19(23)17(15)13(10-21)5-6-16(14)20/h5,10-12,15,17-18,22H,6-9H2,1-4H3/b13-5-/t12-,15+,17-,18-,20-/m0/s1

InChIKey

IUXNFOSJQWRNNO-ZFOLLOEKSA-N

Compound name

(1S,3R,4S,5S,7R,8E)-5-hydroxy-1,4-dimethyl-6-oxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde

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]+	317.21114	191.6
[M+Na]+	339.19308	196.6
[M-H]-	315.19658	193.5
[M+NH4]+	334.23768	201.2
[M+K]+	355.16702	195.0
[M+H-H2O]+	299.20112	188.3
[M+HCOO]-	361.20206	197.6
[M+CH3COO]-	375.21771	233.7
[M+Na-2H]-	337.17853	185.4
[M]+	316.20331	190.9
[M]-	316.20441	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.21114

191.6

[M+Na]+

339.19308

196.6

[M-H]-

315.19658

193.5

[M+NH4]+

334.23768

201.2

[M+K]+

355.16702

195.0

[M+H-H2O]+

299.20112

188.3

[M+HCOO]-

361.20206

197.6

[M+CH3COO]-

375.21771

233.7

[M+Na-2H]-

337.17853

185.4

[M]+

316.20331

190.9

[M]-

316.20441

190.9

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

Periconicin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe