28449-43-6 (C23H30O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H30O4/c1-14(24)27-11-9-15-5-7-19-18-6-4-16-12-17(25)8-10-22(16,2)21(18)20(26)13-23(15,19)3/h8-10,12,18-21,26H,4-7,11,13H2,1-3H3/b15-9-/t18-,19-,20-,21+,22-,23+/m0/s1

InChIKey

SXDJNTFEKRMWCP-XEXLYTDQSA-N

Compound name

[(2Z)-2-[(8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethyl] 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]+	371.221696	190.8
[M+Na]+	393.203638	196.5
[M-H]-	369.207144	194.0
[M+NH4]+	388.248243	211.2
[M+K]+	409.177578	190.5
[M+H-H2O]+	353.211680	184.9
[M+HCOO]-	415.212621	200.2
[M+CH3COO]-	429.228271	216.7
[M+Na-2H]-	391.189086	189.7
[M]+	370.21387142	187.4
[M]-	370.21496858	187.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.221696

190.8

[M+Na]+

393.203638

196.5

[M-H]-

369.207144

194.0

[M+NH4]+

388.248243

211.2

[M+K]+

409.177578

190.5

[M+H-H2O]+

353.211680

184.9

[M+HCOO]-

415.212621

200.2

[M+CH3COO]-

429.228271

216.7

[M+Na-2H]-

391.189086

189.7

[M]+

370.21387142

187.4

[M]-

370.21496858

187.4

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

28449-43-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe