Momilactone a (C20H26O3)

Structural Information

Molecular Formula

SMILES

C[C@]1(CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@@]2(CCC(=O)[C@@]4(C(=O)O3)C)C)C1)C=C

InChI

InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16-,18-,19-,20+/m1/s1

InChIKey

MPHXYQVSOFGNEN-JGHPTVLTSA-N

Compound name

(1R,2R,5R,9R,12R,16R)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-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]+	315.195476	171.6
[M+Na]+	337.177418	179.7
[M-H]-	313.180924	176.7
[M+NH4]+	332.222023	196.1
[M+K]+	353.151358	175.2
[M+H-H2O]+	297.185460	165.9
[M+HCOO]-	359.186401	182.1
[M+CH3COO]-	373.202051	182.4
[M+Na-2H]-	335.162866	174.8
[M]+	314.18765142	169.8
[M]-	314.18874858	169.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.195476

171.6

[M+Na]+

337.177418

179.7

[M-H]-

313.180924

176.7

[M+NH4]+

332.222023

196.1

[M+K]+

353.151358

175.2

[M+H-H2O]+

297.185460

165.9

[M+HCOO]-

359.186401

182.1

[M+CH3COO]-

373.202051

182.4

[M+Na-2H]-

335.162866

174.8

[M]+

314.18765142

169.8

[M]-

314.18874858

169.8

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

Momilactone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe