PubChemLite - Amaralin (C15H20O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1[C@@H]4[C@H]([C@@H]3O)O4)C)C(=C)C(=O)O2

InChI

InChI=1S/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,8-13,16H,2,4-5H2,1,3H3/t6-,8-,9+,10-,11-,12-,13+,15+/m1/s1

InChIKey

XPNBRTWIMIGGMT-MIPSWGQUSA-N

Compound name

(1S,3R,7S,9R,10S,11R,13S,14R)-14-hydroxy-1,9-dimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-5-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]+	265.14345	152.5
[M+Na]+	287.12539	161.9
[M-H]-	263.12889	160.5
[M+NH4]+	282.16999	168.9
[M+K]+	303.09933	160.3
[M+H-H2O]+	247.13343	151.0
[M+HCOO]-	309.13437	164.3
[M+CH3COO]-	323.15002	164.3
[M+Na-2H]-	285.11084	154.4
[M]+	264.13562	153.5
[M]-	264.13672	153.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

265.14345

152.5

[M+Na]+

287.12539

161.9

[M-H]-

263.12889

160.5

[M+NH4]+

282.16999

168.9

[M+K]+

303.09933

160.3

[M+H-H2O]+

247.13343

151.0

[M+HCOO]-

309.13437

164.3

[M+CH3COO]-

323.15002

164.3

[M+Na-2H]-

285.11084

154.4

[M]+

264.13562

153.5

[M]-

264.13672

153.5

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

Amaralin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe