PubChemLite - [acetoxy(hydroxy)[?]yl] acetate (C20H21NO7)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1C[C@H]2[C@@]3(C=C1)C(CN2C(C4=CC5=C(C=C34)OCO5)OC(=O)C)O

InChI

InChI=1S/C20H21NO7/c1-10(22)27-12-3-4-20-14-7-16-15(25-9-26-16)6-13(14)19(28-11(2)23)21(8-18(20)24)17(20)5-12/h3-4,6-7,12,17-19,24H,5,8-9H2,1-2H3/t12?,17-,18?,19?,20-/m0/s1

InChIKey

COHABHAXPKOBTC-VBTQCYCUSA-N

Compound name

[(1S,13S)-11-acetyloxy-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-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]+	388.13908	185.1
[M+Na]+	410.12102	191.6
[M-H]-	386.12452	190.8
[M+NH4]+	405.16562	200.9
[M+K]+	426.09496	191.1
[M+H-H2O]+	370.12906	179.6
[M+HCOO]-	432.13000	194.4
[M+CH3COO]-	446.14565	194.6
[M+Na-2H]-	408.10647	185.6
[M]+	387.13125	188.9
[M]-	387.13235	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.13908

185.1

[M+Na]+

410.12102

191.6

[M-H]-

386.12452

190.8

[M+NH4]+

405.16562

200.9

[M+K]+

426.09496

191.1

[M+H-H2O]+

370.12906

179.6

[M+HCOO]-

432.13000

194.4

[M+CH3COO]-

446.14565

194.6

[M+Na-2H]-

408.10647

185.6

[M]+

387.13125

188.9

[M]-

387.13235

188.9

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

[acetoxy(hydroxy)[?]yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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