PubChemLite - Anhydroperiplogenone (C23H30O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C

InChI

InChI=1S/C23H30O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11-12,17-19,26H,3-10,13H2,1-2H3/t17-,18+,19-,21+,22-,23+/m1/s1

InChIKey

PDHLJIBDBNGBOL-QZGNAIIZSA-N

Compound name

3-[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

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]+	371.22170	189.5
[M+Na]+	393.20364	195.9
[M-H]-	369.20714	196.8
[M+NH4]+	388.24824	211.9
[M+K]+	409.17758	190.6
[M+H-H2O]+	353.21168	183.7
[M+HCOO]-	415.21262	198.2
[M+CH3COO]-	429.22827	198.5
[M+Na-2H]-	391.18909	188.4
[M]+	370.21387	184.3
[M]-	370.21497	184.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.22170

189.5

[M+Na]+

393.20364

195.9

[M-H]-

369.20714

196.8

[M+NH4]+

388.24824

211.9

[M+K]+

409.17758

190.6

[M+H-H2O]+

353.21168

183.7

[M+HCOO]-

415.21262

198.2

[M+CH3COO]-

429.22827

198.5

[M+Na-2H]-

391.18909

188.4

[M]+

370.21387

184.3

[M]-

370.21497

184.3

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

Anhydroperiplogenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe