Guggulsterone (C21H28O2)

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

InChI

InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1

InChIKey

WDXRGPWQVHZTQJ-OSJVMJFVSA-N

Compound name

(8R,9S,10R,13S,14S,17Z)-17-ethylidene-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]+	313.216196	176.8
[M+Na]+	335.198138	183.4
[M-H]-	311.201644	181.4
[M+NH4]+	330.242743	200.4
[M+K]+	351.172078	176.7
[M+H-H2O]+	295.206180	170.5
[M+HCOO]-	357.207121	187.7
[M+CH3COO]-	371.222771	186.5
[M+Na-2H]-	333.183586	176.4
[M]+	312.20837142	170.6
[M]-	312.20946858	170.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.216196

176.8

[M+Na]+

335.198138

183.4

[M-H]-

311.201644

181.4

[M+NH4]+

330.242743

200.4

[M+K]+

351.172078

176.7

[M+H-H2O]+

295.206180

170.5

[M+HCOO]-

357.207121

187.7

[M+CH3COO]-

371.222771

186.5

[M+Na-2H]-

333.183586

176.4

[M]+

312.20837142

170.6

[M]-

312.20946858

170.6

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

Guggulsterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe