(2s,3s,4r,5r,8r,9s,10r,13s,14s,17r)-17-ethyl-2,3,4-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one (C21H34O4)

Structural Information

Molecular Formula

SMILES

CC[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@@H]([C@@H]4O)O)O)C)C

InChI

InChI=1S/C21H34O4/c1-4-12-16(22)9-15-11-5-6-14-18(24)19(25)17(23)10-21(14,3)13(11)7-8-20(12,15)2/h11-15,17-19,23-25H,4-10H2,1-3H3/t11-,12+,13+,14+,15+,17+,18-,19+,20-,21-/m1/s1

InChIKey

JHBBZIAPXDEPET-IBKFOYENSA-N

Compound name

(2S,3S,4R,5R,8R,9S,10R,13S,14S,17R)-17-ethyl-2,3,4-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-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]+	351.252976	186.7
[M+Na]+	373.234918	191.9
[M-H]-	349.238424	187.2
[M+NH4]+	368.279523	207.1
[M+K]+	389.208858	185.8
[M+H-H2O]+	333.242960	182.4
[M+HCOO]-	395.243901	191.2
[M+CH3COO]-	409.259551	211.8
[M+Na-2H]-	371.220366	184.1
[M]+	350.24515142	179.4
[M]-	350.24624858	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.252976

186.7

[M+Na]+

373.234918

191.9

[M-H]-

349.238424

187.2

[M+NH4]+

368.279523

207.1

[M+K]+

389.208858

185.8

[M+H-H2O]+

333.242960

182.4

[M+HCOO]-

395.243901

191.2

[M+CH3COO]-

409.259551

211.8

[M+Na-2H]-

371.220366

184.1

[M]+

350.24515142

179.4

[M]-

350.24624858

179.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe