PubChemLite - Canin (C15H18O5)

Structural Information

Molecular Formula

SMILES

C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@@]14[C@@H](O4)[C@@H]5[C@]3(O5)C)OC(=O)C2=C)O

InChI

InChI=1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10+,11-,13+,14-,15+/m0/s1

InChIKey

KXLUWEYBZBGJRZ-POEOZHCLSA-N

Compound name

(1R,2R,5S,9S,10S,11S,13R,14S)-2-hydroxy-2,11-dimethyl-6-methylidene-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-7-one

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]+	279.12270	144.0
[M+Na]+	301.10464	154.0
[M+NH4]+	296.14924	154.9
[M+K]+	317.07858	153.6
[M-H]-	277.10814	159.1
[M+Na-2H]-	299.09009	151.0
[M]+	278.11487	152.0
[M]-	278.11597	152.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

279.12270

144.0

[M+Na]+

301.10464

154.0

[M+NH4]+

296.14924

154.9

[M+K]+

317.07858

153.6

[M-H]-

277.10814

159.1

[M+Na-2H]-

299.09009

151.0

[M]+

278.11487

152.0

[M]-

278.11597

152.0

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

Canin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe