PubChemLite - Guggulsterone-m (C22H30O3)

Structural Information

Molecular Formula

SMILES

C/C(=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CCC4=CC(=O)CC[C@]34C)C)/OC

InChI

InChI=1S/C22H30O3/c1-13(25-4)20-19(24)12-18-16-6-5-14-11-15(23)7-9-21(14,2)17(16)8-10-22(18,20)3/h11,16-18H,5-10,12H2,1-4H3/b20-13-/t16-,17+,18-,21-,22-/m0/s1

InChIKey

WOVLRQSWILBDQL-IABMEBKLSA-N

Compound name

(8S,9R,10R,13S,14S,17E)-17-(1-methoxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-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]+	343.22676	184.0
[M+Na]+	365.20870	189.6
[M-H]-	341.21220	188.3
[M+NH4]+	360.25330	206.1
[M+K]+	381.18264	184.0
[M+H-H2O]+	325.21674	177.9
[M+HCOO]-	387.21768	193.6
[M+CH3COO]-	401.23333	214.9
[M+Na-2H]-	363.19415	182.4
[M]+	342.21893	179.0
[M]-	342.22003	179.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.22676

184.0

[M+Na]+

365.20870

189.6

[M-H]-

341.21220

188.3

[M+NH4]+

360.25330

206.1

[M+K]+

381.18264

184.0

[M+H-H2O]+

325.21674

177.9

[M+HCOO]-

387.21768

193.6

[M+CH3COO]-

401.23333

214.9

[M+Na-2H]-

363.19415

182.4

[M]+

342.21893

179.0

[M]-

342.22003

179.0

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

Guggulsterone-m

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe