PubChemLite - Azadirone (C28H36O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C

InChI

InChI=1S/C28H36O4/c1-17(29)32-24-15-22-25(2,3)23(30)10-13-27(22,5)21-9-12-26(4)19(18-11-14-31-16-18)7-8-20(26)28(21,24)6/h8,10-11,13-14,16,19,21-22,24H,7,9,12,15H2,1-6H3/t19-,21+,22-,24+,26-,27+,28-/m0/s1

InChIKey

XXIKKMLIDXLAIK-RFKFVWFBSA-N

Compound name

[(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-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]+	437.26863	204.7
[M+Na]+	459.25057	213.0
[M-H]-	435.25407	213.8
[M+NH4]+	454.29517	227.4
[M+K]+	475.22451	208.1
[M+H-H2O]+	419.25861	198.4
[M+HCOO]-	481.25955	215.0
[M+CH3COO]-	495.27520	214.1
[M+Na-2H]-	457.23602	203.1
[M]+	436.26080	205.8
[M]-	436.26190	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.26863

204.7

[M+Na]+

459.25057

213.0

[M-H]-

435.25407

213.8

[M+NH4]+

454.29517

227.4

[M+K]+

475.22451

208.1

[M+H-H2O]+

419.25861

198.4

[M+HCOO]-

481.25955

215.0

[M+CH3COO]-

495.27520

214.1

[M+Na-2H]-

457.23602

203.1

[M]+

436.26080

205.8

[M]-

436.26190

205.8

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

Azadirone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe