Momilactone b (C20H26O4)

Structural Information

Molecular Formula

SMILES

C[C@]1(CC[C@@H]2C(=CC3[C@@H]4[C@]25CCC([C@@]4(C(=O)O3)C)(OC5)O)C1)C=C

InChI

InChI=1S/C20H26O4/c1-4-17(2)6-5-13-12(10-17)9-14-15-18(3,16(21)24-14)20(22)8-7-19(13,15)11-23-20/h4,9,13-15,22H,1,5-8,10-11H2,2-3H3/t13-,14?,15+,17-,18+,19+,20?/m1/s1

InChIKey

SONPFFIKLYCKOY-WXVXRDCTSA-N

Compound name

(1S,2R,5R,12R,18R)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one

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]+	331.190376	169.2
[M+Na]+	353.172318	175.0
[M-H]-	329.175824	169.6
[M+NH4]+	348.216923	194.5
[M+K]+	369.146258	170.9
[M+H-H2O]+	313.180360	160.1
[M+HCOO]-	375.181301	170.1
[M+CH3COO]-	389.196951	177.4
[M+Na-2H]-	351.157766	177.1
[M]+	330.18255142	169.6
[M]-	330.18364858	169.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.190376

169.2

[M+Na]+

353.172318

175.0

[M-H]-

329.175824

169.6

[M+NH4]+

348.216923

194.5

[M+K]+

369.146258

170.9

[M+H-H2O]+

313.180360

160.1

[M+HCOO]-

375.181301

170.1

[M+CH3COO]-

389.196951

177.4

[M+Na-2H]-

351.157766

177.1

[M]+

330.18255142

169.6

[M]-

330.18364858

169.6

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

Momilactone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe