(8r,9s,10r,13s,14s,17r)-17-acetyl-10,13-dimethyl-3-oxo-8,9,10,11,12,13,14,15,16,17-decahydro-3h-cyclopenta[a]phenanthren-17-yl acetate (C23H28O4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)C=C[C@]34C)C)OC(=O)C

InChI

InChI=1S/C23H28O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-7,10,13,18-20H,8-9,11-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1

InChIKey

QXTWZEGENLVVRE-KOORYGTMSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-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]+	369.206036	188.7
[M+Na]+	391.187978	195.7
[M-H]-	367.191484	193.7
[M+NH4]+	386.232583	211.5
[M+K]+	407.161918	191.1
[M+H-H2O]+	351.196020	182.6
[M+HCOO]-	413.196961	200.1
[M+CH3COO]-	427.212611	218.5
[M+Na-2H]-	389.173426	189.6
[M]+	368.19821142	188.1
[M]-	368.19930858	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.206036

188.7

[M+Na]+

391.187978

195.7

[M-H]-

367.191484

193.7

[M+NH4]+

386.232583

211.5

[M+K]+

407.161918

191.1

[M+H-H2O]+

351.196020

182.6

[M+HCOO]-

413.196961

200.1

[M+CH3COO]-

427.212611

218.5

[M+Na-2H]-

389.173426

189.6

[M]+

368.19821142

188.1

[M]-

368.19930858

188.1

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

(8r,9s,10r,13s,14s,17r)-17-acetyl-10,13-dimethyl-3-oxo-8,9,10,11,12,13,14,15,16,17-decahydro-3h-cyclopenta[a]phenanthren-17-yl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe