Niosh/rb5880000 (C20H26O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CC[C@@H]2[C@@]1(CC[C@H]3C2C[C@]45[C@@]3(C=CC(=O)[C@H]4O5)C)C

InChI

InChI=1S/C20H26O4/c1-11(21)23-16-5-4-13-12-10-20-17(24-20)15(22)7-9-19(20,3)14(12)6-8-18(13,16)2/h7,9,12-14,16-17H,4-6,8,10H2,1-3H3/t12?,13-,14-,16?,17+,18-,19+,20+/m0/s1

InChIKey

PYURIAXXJOQOIS-AXZZJGHFSA-N

Compound name

[(1S,2R,6S,8S,11S,15S)-2,15-dimethyl-5-oxo-7-oxapentacyclo[8.7.0.02,8.06,8.011,15]heptadec-3-en-14-yl] acetate

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	178.2
[M+Na]+	353.172318	187.5
[M-H]-	329.175824	185.9
[M+NH4]+	348.216923	198.5
[M+K]+	369.146258	184.5
[M+H-H2O]+	313.180360	174.9
[M+HCOO]-	375.181301	187.9
[M+CH3COO]-	389.196951	188.7
[M+Na-2H]-	351.157766	179.7
[M]+	330.18255142	181.9
[M]-	330.18364858	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.190376

178.2

[M+Na]+

353.172318

187.5

[M-H]-

329.175824

185.9

[M+NH4]+

348.216923

198.5

[M+K]+

369.146258

184.5

[M+H-H2O]+

313.180360

174.9

[M+HCOO]-

375.181301

187.9

[M+CH3COO]-

389.196951

188.7

[M+Na-2H]-

351.157766

179.7

[M]+

330.18255142

181.9

[M]-

330.18364858

181.9

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

Niosh/rb5880000

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe