PubChemLite - Ganodecalone a (C30H46O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C

InChI

InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-13-16-29(6)22-11-12-24-27(3,4)25(33)14-15-28(24,5)26(22)23(32)17-30(21,29)7/h9,20-21,24,31H,8,10-18H2,1-7H3/b19-9+/t20-,21-,24+,28+,29+,30-/m1/s1

InChIKey

BELBTILZAXDXSJ-XKPQIJIDSA-N

Compound name

(5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

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]+	455.35198	212.7
[M+Na]+	477.33392	217.3
[M-H]-	453.33742	214.7
[M+NH4]+	472.37852	233.6
[M+K]+	493.30786	210.5
[M+H-H2O]+	437.34196	207.5
[M+HCOO]-	499.34290	216.7
[M+CH3COO]-	513.35855	237.4
[M+Na-2H]-	475.31937	208.1
[M]+	454.34415	209.5
[M]-	454.34525	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.35198

212.7

[M+Na]+

477.33392

217.3

[M-H]-

453.33742

214.7

[M+NH4]+

472.37852

233.6

[M+K]+

493.30786

210.5

[M+H-H2O]+

437.34196

207.5

[M+HCOO]-

499.34290

216.7

[M+CH3COO]-

513.35855

237.4

[M+Na-2H]-

475.31937

208.1

[M]+

454.34415

209.5

[M]-

454.34525

209.5

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

Ganodecalone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe