PubChemLite - Azadiradione (C28H34O5)

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(=O)[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C

InChI

InChI=1S/C28H34O5/c1-16(29)33-23-14-20-25(2,3)22(31)8-11-26(20,4)19-7-10-27(5)21(28(19,23)6)13-18(30)24(27)17-9-12-32-15-17/h8-9,11-13,15,19-20,23-24H,7,10,14H2,1-6H3/t19-,20+,23-,24-,26-,27-,28-/m1/s1

InChIKey

KWAMDQVQFVBEAU-HMWIRDDCSA-N

Compound name

[(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[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]+	451.24791	204.5
[M+Na]+	473.22985	213.6
[M-H]-	449.23335	213.9
[M+NH4]+	468.27445	226.7
[M+K]+	489.20379	209.1
[M+H-H2O]+	433.23789	198.9
[M+HCOO]-	495.23883	215.0
[M+CH3COO]-	509.25448	214.2
[M+Na-2H]-	471.21530	203.3
[M]+	450.24008	206.9
[M]-	450.24118	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.24791

204.5

[M+Na]+

473.22985

213.6

[M-H]-

449.23335

213.9

[M+NH4]+

468.27445

226.7

[M+K]+

489.20379

209.1

[M+H-H2O]+

433.23789

198.9

[M+HCOO]-

495.23883

215.0

[M+CH3COO]-

509.25448

214.2

[M+Na-2H]-

471.21530

203.3

[M]+

450.24008

206.9

[M]-

450.24118

206.9

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

Azadiradione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe