PubChemLite - 88205-90-7 (C18H20O6)

Structural Information

Molecular Formula

SMILES

CC(=C)C#C[C@@]12[C@@H](O1)[C@H]3[C@]4(C[C@H](C(O3)(C)C)OC(=O)C)[C@@H](C2=O)O4

InChI

InChI=1S/C18H20O6/c1-9(2)6-7-17-12(20)13-18(23-13)8-11(21-10(3)19)16(4,5)22-15(18)14(17)24-17/h11,13-15H,1,8H2,2-5H3/t11-,13-,14+,15+,17-,18+/m1/s1

InChIKey

UDLWCNHPUOUNNV-OYPOXQCJSA-N

Compound name

[(1R,3S,5S,7S,8S,11R)-10,10-dimethyl-5-(3-methylbut-3-en-1-ynyl)-4-oxo-2,6,9-trioxatetracyclo[6.4.0.01,3.05,7]dodecan-11-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]+	333.13326	173.0
[M+Na]+	355.11520	191.6
[M-H]-	331.11870	182.9
[M+NH4]+	350.15980	182.9
[M+K]+	371.08914	186.4
[M+H-H2O]+	315.12324	169.4
[M+HCOO]-	377.12418	178.5
[M+CH3COO]-	391.13983	222.8
[M+Na-2H]-	353.10065	179.5
[M]+	332.12543	181.4
[M]-	332.12653	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.13326

173.0

[M+Na]+

355.11520

191.6

[M-H]-

331.11870

182.9

[M+NH4]+

350.15980

182.9

[M+K]+

371.08914

186.4

[M+H-H2O]+

315.12324

169.4

[M+HCOO]-

377.12418

178.5

[M+CH3COO]-

391.13983

222.8

[M+Na-2H]-

353.10065

179.5

[M]+

332.12543

181.4

[M]-

332.12653

181.4

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

88205-90-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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