PubChemLite - Tenulin (C17H22O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3[C@H]([C@]4([C@H]1C=CC4=O)C)OC([C@@]3(C(=O)O2)C)(C)O

InChI

InChI=1S/C17H22O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h5-6,8-10,12-13,20H,7H2,1-4H3/t8-,9+,10+,12-,13-,15+,16+,17?/m1/s1

InChIKey

CNIULSUYTFOEHN-MEBIVNBJSA-N

Compound name

(1R,2R,6R,7R,9S,12R,15R)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-4-ene-3,11-dione

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]+	307.15401	166.6
[M+Na]+	329.13595	176.1
[M-H]-	305.13945	174.1
[M+NH4]+	324.18055	191.4
[M+K]+	345.10989	173.3
[M+H-H2O]+	289.14399	166.0
[M+HCOO]-	351.14493	179.8
[M+CH3COO]-	365.16058	178.6
[M+Na-2H]-	327.12140	168.7
[M]+	306.14618	167.7
[M]-	306.14728	167.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.15401

166.6

[M+Na]+

329.13595

176.1

[M-H]-

305.13945

174.1

[M+NH4]+

324.18055

191.4

[M+K]+

345.10989

173.3

[M+H-H2O]+

289.14399

166.0

[M+HCOO]-

351.14493

179.8

[M+CH3COO]-

365.16058

178.6

[M+Na-2H]-

327.12140

168.7

[M]+

306.14618

167.7

[M]-

306.14728

167.7

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

Tenulin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe