PubChemLite - (acetoxymethyl-dimethyl-methylene-propanoyloxy-[?]yl) propanoate (C28H42O6)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@H]4C[C@]3(CC4=C)[C@H](CC2[C@@]1(C)COC(=O)C)OC(=O)CC)C

InChI

InChI=1S/C28H42O6/c1-7-24(30)33-22-11-12-26(5)20-10-9-19-15-28(20,14-17(19)3)23(34-25(31)8-2)13-21(26)27(22,6)16-32-18(4)29/h19-23H,3,7-16H2,1-2,4-6H3/t19-,20-,21?,22+,23-,26-,27+,28-/m0/s1

InChIKey

KNGFSWOFWBXKPB-FWBASURISA-N

Compound name

[(1R,2S,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-propanoyloxy-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate

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]+	475.30541	215.0
[M+Na]+	497.28735	217.1
[M-H]-	473.29085	216.7
[M+NH4]+	492.33195	233.3
[M+K]+	513.26129	213.7
[M+H-H2O]+	457.29539	209.8
[M+HCOO]-	519.29633	219.3
[M+CH3COO]-	533.31198	239.7
[M+Na-2H]-	495.27280	210.7
[M]+	474.29758	215.4
[M]-	474.29868	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.30541

215.0

[M+Na]+

497.28735

217.1

[M-H]-

473.29085

216.7

[M+NH4]+

492.33195

233.3

[M+K]+

513.26129

213.7

[M+H-H2O]+

457.29539

209.8

[M+HCOO]-

519.29633

219.3

[M+CH3COO]-

533.31198

239.7

[M+Na-2H]-

495.27280

210.7

[M]+

474.29758

215.4

[M]-

474.29868

215.4

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

(acetoxymethyl-dimethyl-methylene-propanoyloxy-[?]yl) propanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe