(2s,8s,9s,10r,13s,14s,17s)-17-acetyl-2-hydroxy-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3(2h)-one (C21H30O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H30O3/c1-12(22)15-6-7-16-14-5-4-13-10-18(23)19(24)11-21(13,3)17(14)8-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19-,20+,21-/m0/s1

InChIKey

BOZZHCVRWNSXMR-QOJGXCKPSA-N

Compound name

(2S,8S,9S,10R,13S,14S,17S)-17-acetyl-2-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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]+	331.226756	181.4
[M+Na]+	353.208698	186.7
[M-H]-	329.212204	184.5
[M+NH4]+	348.253303	203.4
[M+K]+	369.182638	181.1
[M+H-H2O]+	313.216740	175.8
[M+HCOO]-	375.217681	189.6
[M+CH3COO]-	389.233331	211.1
[M+Na-2H]-	351.194146	179.9
[M]+	330.21893142	175.2
[M]-	330.22002858	175.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.226756

181.4

[M+Na]+

353.208698

186.7

[M-H]-

329.212204

184.5

[M+NH4]+

348.253303

203.4

[M+K]+

369.182638

181.1

[M+H-H2O]+

313.216740

175.8

[M+HCOO]-

375.217681

189.6

[M+CH3COO]-

389.233331

211.1

[M+Na-2H]-

351.194146

179.9

[M]+

330.21893142

175.2

[M]-

330.22002858

175.2

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

(2s,8s,9s,10r,13s,14s,17s)-17-acetyl-2-hydroxy-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3(2h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe