PubChemLite - Amarolide (C20H28O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H](C(=O)[C@@H]([C@@H]4CC(=O)O3)C)O)C)C)O

InChI

InChI=1S/C20H28O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8-13,16-17,21,24H,5-7H2,1-4H3/t8-,9-,10+,11+,12+,13-,16-,17+,19-,20+/m1/s1

InChIKey

UNWAHVGSROASNT-HXNJGWPRSA-N

Compound name

(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-4,16-dihydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11,15-trione

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]+	365.19588	181.6
[M+Na]+	387.17782	188.6
[M-H]-	363.18132	183.9
[M+NH4]+	382.22242	199.3
[M+K]+	403.15176	186.0
[M+H-H2O]+	347.18586	176.2
[M+HCOO]-	409.18680	185.4
[M+CH3COO]-	423.20245	219.6
[M+Na-2H]-	385.16327	182.4
[M]+	364.18805	178.7
[M]-	364.18915	178.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.19588

181.6

[M+Na]+

387.17782

188.6

[M-H]-

363.18132

183.9

[M+NH4]+

382.22242

199.3

[M+K]+

403.15176

186.0

[M+H-H2O]+

347.18586

176.2

[M+HCOO]-

409.18680

185.4

[M+CH3COO]-

423.20245

219.6

[M+Na-2H]-

385.16327

182.4

[M]+

364.18805

178.7

[M]-

364.18915

178.7

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

Amarolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe