39931-87-8 (C20H26O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC=C3[C@H]([C@@H]1CCC2=O)CC[C@@]45[C@@]3(O4)CCC6(C5)OCCO6

InChI

InChI=1S/C20H26O4/c1-17-6-5-15-13(14(17)2-3-16(17)21)4-7-18-12-19(22-10-11-23-19)8-9-20(15,18)24-18/h5,13-14H,2-4,6-12H2,1H3/t13-,14-,17-,18+,20+/m0/s1

InChIKey

BAMMJXIMVWLRCU-YAUBAPCASA-N

Compound name

(1'R,5'S,9'S,10'S,13'R)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-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	173.3
[M+Na]+	353.172318	181.5
[M-H]-	329.175824	184.3
[M+NH4]+	348.216923	191.8
[M+K]+	369.146258	182.4
[M+H-H2O]+	313.180360	168.0
[M+HCOO]-	375.181301	179.5
[M+CH3COO]-	389.196951	183.5
[M+Na-2H]-	351.157766	177.0
[M]+	330.18255142	173.0
[M]-	330.18364858	173.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.190376

173.3

[M+Na]+

353.172318

181.5

[M-H]-

329.175824

184.3

[M+NH4]+

348.216923

191.8

[M+K]+

369.146258

182.4

[M+H-H2O]+

313.180360

168.0

[M+HCOO]-

375.181301

179.5

[M+CH3COO]-

389.196951

183.5

[M+Na-2H]-

351.157766

177.0

[M]+

330.18255142

173.0

[M]-

330.18364858

173.0

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

39931-87-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe