PubChemLite - Acetoxymethyl-hydroxy-dimethyl-[?]carboxylic acid (C22H34O5)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@]1(C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(CCC[C@@]4(C)C(=O)O)C)O

InChI

InChI=1S/C22H34O5/c1-14(23)27-13-22(26)12-21-10-7-16-19(2,17(21)6-5-15(22)11-21)8-4-9-20(16,3)18(24)25/h15-17,26H,4-13H2,1-3H3,(H,24,25)/t15-,16+,17+,19-,20-,21+,22-/m1/s1

InChIKey

JLYYLRJNDUJLOW-WBUFBUKVSA-N

Compound name

(1S,4S,5R,9S,10R,13R,14S)-14-(acetyloxymethyl)-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

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]+	379.24791	193.9
[M+Na]+	401.22985	197.5
[M-H]-	377.23335	194.0
[M+NH4]+	396.27445	216.5
[M+K]+	417.20379	193.2
[M+H-H2O]+	361.23789	189.1
[M+HCOO]-	423.23883	197.9
[M+CH3COO]-	437.25448	215.0
[M+Na-2H]-	399.21530	194.3
[M]+	378.24008	189.5
[M]-	378.24118	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.24791

193.9

[M+Na]+

401.22985

197.5

[M-H]-

377.23335

194.0

[M+NH4]+

396.27445

216.5

[M+K]+

417.20379

193.2

[M+H-H2O]+

361.23789

189.1

[M+HCOO]-

423.23883

197.9

[M+CH3COO]-

437.25448

215.0

[M+Na-2H]-

399.21530

194.3

[M]+

378.24008

189.5

[M]-

378.24118

189.5

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

Acetoxymethyl-hydroxy-dimethyl-[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe