1053172-87-4 (C20H26O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC[C@@]3([C@@H]1C[C@H]([C@]45[C@H]3C[C@H](CC4)C(=C)C5=O)O)C(=O)OC2

InChI

InChI=1S/C20H26O4/c1-11-12-4-7-20(16(11)22)14(8-12)19-6-3-5-18(2,10-24-17(19)23)13(19)9-15(20)21/h12-15,21H,1,3-10H2,2H3/t12-,13+,14-,15+,18-,19-,20+/m0/s1

InChIKey

XZYYWKVDXANEHM-WFIVFVBGSA-N

Compound name

(1S,2R,4S,7R,8R,10R,11R)-8-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,14-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]+	331.190376	170.9
[M+Na]+	353.172318	174.1
[M-H]-	329.175824	169.6
[M+NH4]+	348.216923	193.5
[M+K]+	369.146258	169.5
[M+H-H2O]+	313.180360	160.5
[M+HCOO]-	375.181301	169.0
[M+CH3COO]-	389.196951	177.4
[M+Na-2H]-	351.157766	177.6
[M]+	330.18255142	166.2
[M]-	330.18364858	166.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.190376

170.9

[M+Na]+

353.172318

174.1

[M-H]-

329.175824

169.6

[M+NH4]+

348.216923

193.5

[M+K]+

369.146258

169.5

[M+H-H2O]+

313.180360

160.5

[M+HCOO]-

375.181301

169.0

[M+CH3COO]-

389.196951

177.4

[M+Na-2H]-

351.157766

177.6

[M]+

330.18255142

166.2

[M]-

330.18364858

166.2

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

1053172-87-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe