[acetoxy(tetramethyl)[?]yl] acetate (C24H38O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C[C@@H]2[C@](CCCC2(C)C)([C@]34[C@@H]1C[C@H](C(C3)(CC4)C)OC(=O)C)C

InChI

InChI=1S/C24H38O4/c1-15(25)27-18-13-19-21(3,4)8-7-9-23(19,6)24-11-10-22(5,14-24)20(12-17(18)24)28-16(2)26/h17-20H,7-14H2,1-6H3/t17-,18+,19+,20-,22?,23+,24+/m1/s1

InChIKey

GUTPMDALNDNXIV-QOAQDXAASA-N

Compound name

[(1S,2S,7S,9S,10S,12R)-12-acetyloxy-2,6,6,13-tetramethyl-9-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] 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]+	391.284276	196.0
[M+Na]+	413.266218	200.5
[M-H]-	389.269724	198.8
[M+NH4]+	408.310823	219.9
[M+K]+	429.240158	196.7
[M+H-H2O]+	373.274260	190.4
[M+HCOO]-	435.275201	202.2
[M+CH3COO]-	449.290851	223.6
[M+Na-2H]-	411.251666	195.3
[M]+	390.27645142	194.3
[M]-	390.27754858	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.284276

196.0

[M+Na]+

413.266218

200.5

[M-H]-

389.269724

198.8

[M+NH4]+

408.310823

219.9

[M+K]+

429.240158

196.7

[M+H-H2O]+

373.274260

190.4

[M+HCOO]-

435.275201

202.2

[M+CH3COO]-

449.290851

223.6

[M+Na-2H]-

411.251666

195.3

[M]+

390.27645142

194.3

[M]-

390.27754858

194.3

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

[acetoxy(tetramethyl)[?]yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe