PubChemLite - Palbinone (C22H30O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C(C(=O)C(=O)[C@]43C)O)C)(C)C)O

InChI

InChI=1S/C22H30O4/c1-19(2)13-8-11-21(4)14(20(13,3)10-9-15(19)23)7-6-12-16(24)17(25)18(26)22(12,21)5/h6-7,13-15,23-24H,8-11H2,1-5H3/t13-,14+,15-,20-,21+,22-/m0/s1

InChIKey

KIAKLFLISZCITK-PPAUHQMUSA-N

Compound name

(3S,5R,8R,9R,10S,14S)-3,17-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-15,16-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]+	359.22170	183.2
[M+Na]+	381.20364	192.3
[M+NH4]+	376.24824	196.5
[M+K]+	397.17758	180.9
[M-H]-	357.20714	184.2
[M+Na-2H]-	379.18909	187.3
[M]+	358.21387	185.3
[M]-	358.21497	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.22170

183.2

[M+Na]+

381.20364

192.3

[M+NH4]+

376.24824

196.5

[M+K]+

397.17758

180.9

[M-H]-

357.20714

184.2

[M+Na-2H]-

379.18909

187.3

[M]+

358.21387

185.3

[M]-

358.21497

185.3

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

Palbinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe