PubChemLite - Dtxsid401207596 (C22H30O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC(=O)[C@@]2([C@@H]1[C@@H]3CC=C4C=C(CC[C@@]4([C@H]3CC2)C)OC)C

InChI

InChI=1S/C22H30O4/c1-13(23)26-18-12-19(24)22(3)10-8-17-16(20(18)22)6-5-14-11-15(25-4)7-9-21(14,17)2/h5,11,16-18,20H,6-10,12H2,1-4H3/t16-,17+,18+,20-,21+,22-/m1/s1

InChIKey

ZXGASRHYKPZKSZ-KJYHQLEASA-N

Compound name

[(8R,9S,10R,13S,14S,15S)-3-methoxy-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-15-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]+	359.22170	186.9
[M+Na]+	381.20364	193.0
[M-H]-	357.20714	191.6
[M+NH4]+	376.24824	208.5
[M+K]+	397.17758	188.7
[M+H-H2O]+	341.21168	180.7
[M+HCOO]-	403.21262	198.0
[M+CH3COO]-	417.22827	217.4
[M+Na-2H]-	379.18909	186.6
[M]+	358.21387	185.7
[M]-	358.21497	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.22170

186.9

[M+Na]+

381.20364

193.0

[M-H]-

357.20714

191.6

[M+NH4]+

376.24824

208.5

[M+K]+

397.17758

188.7

[M+H-H2O]+

341.21168

180.7

[M+HCOO]-

403.21262

198.0

[M+CH3COO]-

417.22827

217.4

[M+Na-2H]-

379.18909

186.6

[M]+

358.21387

185.7

[M]-

358.21497

185.7

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

Dtxsid401207596

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe