(3r,10s,13r,17s)-3-hydroxy-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (C21H32O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H](CC1CCC3C2C(=O)C[C@]4(C3CC[C@@H]4C(=O)CO)CO)O

InChI

InChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h12-16,19,22-24H,2-11H2,1H3/t12?,13-,14?,15?,16-,19?,20+,21-/m1/s1

InChIKey

UQRPWWKJWZFNAE-HATFOLNYSA-N

Compound name

(3R,10S,13R,17S)-3-hydroxy-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-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]+	365.232256	188.9
[M+Na]+	387.214198	192.0
[M-H]-	363.217704	188.6
[M+NH4]+	382.258803	207.8
[M+K]+	403.188138	186.6
[M+H-H2O]+	347.222240	184.3
[M+HCOO]-	409.223181	192.7
[M+CH3COO]-	423.238831	211.7
[M+Na-2H]-	385.199646	186.6
[M]+	364.22443142	181.0
[M]-	364.22552858	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.232256

188.9

[M+Na]+

387.214198

192.0

[M-H]-

363.217704

188.6

[M+NH4]+

382.258803

207.8

[M+K]+

403.188138

186.6

[M+H-H2O]+

347.222240

184.3

[M+HCOO]-

409.223181

192.7

[M+CH3COO]-

423.238831

211.7

[M+Na-2H]-

385.199646

186.6

[M]+

364.22443142

181.0

[M]-

364.22552858

181.0

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

(3r,10s,13r,17s)-3-hydroxy-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe