PubChemLite - Naematolin (C17H24O5)

Structural Information

Molecular Formula

SMILES

C/C/1=C/[C@H](C(=O)C(=C)[C@H]2CC([C@H]2[C@@H]([C@@H]1O)O)(C)C)OC(=O)C

InChI

InChI=1S/C17H24O5/c1-8-6-12(22-10(3)18)15(20)9(2)11-7-17(4,5)13(11)16(21)14(8)19/h6,11-14,16,19,21H,2,7H2,1,3-5H3/b8-6-/t11-,12-,13-,14-,16+/m1/s1

InChIKey

GCJYDDQHDPNDBI-CNKLGXOISA-N

Compound name

[(1S,4R,5Z,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] 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]+	309.16966	157.5
[M+Na]+	331.15160	158.6
[M+NH4]+	326.19620	158.3
[M+K]+	347.12554	158.9
[M-H]-	307.15510	157.3
[M+Na-2H]-	329.13705	158.5
[M]+	308.16183	157.5
[M]-	308.16293	157.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

309.16966

157.5

[M+Na]+

331.15160

158.6

[M+NH4]+

326.19620

158.3

[M+K]+

347.12554

158.9

[M-H]-

307.15510

157.3

[M+Na-2H]-

329.13705

158.5

[M]+

308.16183

157.5

[M]-

308.16293

157.5

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

Naematolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe