PubChemLite - (2r,10s,13s,17s)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2-carboxamide (C20H31NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3C(C1CC[C@@H]2O)CCC4[C@@]3(C[C@H](C(=O)C4)C(=O)N)C

InChI

InChI=1S/C20H31NO3/c1-19-8-7-15-12(14(19)5-6-17(19)23)4-3-11-9-16(22)13(18(21)24)10-20(11,15)2/h11-15,17,23H,3-10H2,1-2H3,(H2,21,24)/t11?,12?,13-,14?,15?,17+,19+,20+/m1/s1

InChIKey

MSHABUZKNAFVFO-INPZZEIXSA-N

Compound name

(2R,10S,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2-carboxamide

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]+	334.23768	181.3
[M+Na]+	356.21962	185.2
[M-H]-	332.22312	183.4
[M+NH4]+	351.26422	202.4
[M+K]+	372.19356	179.9
[M+H-H2O]+	316.22766	176.0
[M+HCOO]-	378.22860	188.7
[M+CH3COO]-	392.24425	213.3
[M+Na-2H]-	354.20507	179.2
[M]+	333.22985	171.9
[M]-	333.23095	171.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

334.23768

181.3

[M+Na]+

356.21962

185.2

[M-H]-

332.22312

183.4

[M+NH4]+

351.26422

202.4

[M+K]+

372.19356

179.9

[M+H-H2O]+

316.22766

176.0

[M+HCOO]-

378.22860

188.7

[M+CH3COO]-

392.24425

213.3

[M+Na-2H]-

354.20507

179.2

[M]+

333.22985

171.9

[M]-

333.23095

171.9

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

(2r,10s,13s,17s)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe