PubChemLite - 4-acetoxyscirpenol (C17H24O6)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@](CC1)(C3([C@@H]([C@H]([C@H](C34CO4)O2)O)OC(=O)C)C)CO

InChI

InChI=1S/C17H24O6/c1-9-4-5-16(7-18)11(6-9)23-14-12(20)13(22-10(2)19)15(16,3)17(14)8-21-17/h6,11-14,18,20H,4-5,7-8H2,1-3H3/t11-,12-,13-,14-,15?,16-,17?/m1/s1

InChIKey

YIFMFXZUYBFVFL-DIRMQTSCSA-N

Compound name

[(2R,7R,9R,10R,11S)-10-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-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]+	325.16458	174.3
[M+Na]+	347.14652	184.7
[M+NH4]+	342.19112	186.1
[M+K]+	363.12046	178.9
[M-H]-	323.15002	184.4
[M+Na-2H]-	345.13197	179.2
[M]+	324.15675	180.2
[M]-	324.15785	180.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.16458

174.3

[M+Na]+

347.14652

184.7

[M+NH4]+

342.19112

186.1

[M+K]+

363.12046

178.9

[M-H]-

323.15002

184.4

[M+Na-2H]-

345.13197

179.2

[M]+

324.15675

180.2

[M]-

324.15785

180.2

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

4-acetoxyscirpenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe