14226-13-2 (C21H30O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H30O4/c1-13(22)20(24)10-11-21(25)17-5-4-14-12-15(23)6-8-18(14,2)16(17)7-9-19(20,21)3/h12,16-17,24-25H,4-11H2,1-3H3/t16-,17+,18-,19+,20-,21+/m0/s1

InChIKey

DTYQFBITLYZHTR-AUYGFBLUSA-N

Compound name

(8R,9S,10R,13S,14R,17R)-17-acetyl-14,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-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]+	347.221696	184.7
[M+Na]+	369.203638	191.1
[M-H]-	345.207144	186.7
[M+NH4]+	364.248243	208.9
[M+K]+	385.177578	185.6
[M+H-H2O]+	329.211680	179.7
[M+HCOO]-	391.212621	191.5
[M+CH3COO]-	405.228271	209.5
[M+Na-2H]-	367.189086	186.2
[M]+	346.21387142	179.2
[M]-	346.21496858	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.221696

184.7

[M+Na]+

369.203638

191.1

[M-H]-

345.207144

186.7

[M+NH4]+

364.248243

208.9

[M+K]+

385.177578

185.6

[M+H-H2O]+

329.211680

179.7

[M+HCOO]-

391.212621

191.5

[M+CH3COO]-

405.228271

209.5

[M+Na-2H]-

367.189086

186.2

[M]+

346.21387142

179.2

[M]-

346.21496858

179.2

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

14226-13-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe