PubChemLite - Amarolide 11-acetate (C22H30O7)

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)OC(=O)C)C)C)O

InChI

InChI=1S/C22H30O7/c1-9-6-14(24)20(27)22(5)12(9)7-15-21(4)13(8-16(25)29-15)10(2)17(26)18(19(21)22)28-11(3)23/h9-10,12-15,18-19,24H,6-8H2,1-5H3/t9-,10-,12+,13+,14+,15-,18-,19+,21-,22+/m1/s1

InChIKey

HTUPNZUADSZJNJ-WGRRCHGUSA-N

Compound name

[(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-4-hydroxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 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]+	407.20644	189.0
[M+Na]+	429.18838	195.2
[M-H]-	405.19188	192.1
[M+NH4]+	424.23298	205.3
[M+K]+	445.16232	193.9
[M+H-H2O]+	389.19642	183.3
[M+HCOO]-	451.19736	192.9
[M+CH3COO]-	465.21301	229.6
[M+Na-2H]-	427.17383	188.8
[M]+	406.19861	188.6
[M]-	406.19971	188.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.20644

189.0

[M+Na]+

429.18838

195.2

[M-H]-

405.19188

192.1

[M+NH4]+

424.23298

205.3

[M+K]+

445.16232

193.9

[M+H-H2O]+

389.19642

183.3

[M+HCOO]-

451.19736

192.9

[M+CH3COO]-

465.21301

229.6

[M+Na-2H]-

427.17383

188.8

[M]+

406.19861

188.6

[M]-

406.19971

188.6

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

Amarolide 11-acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe