Chembl3638283 (C21H34O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)C(=O)O)C

InChI

InChI=1S/C21H34O4/c1-19-11-14(18(23)24)17(22)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-17,22,25H,4-11H2,1-3H3,(H,23,24)/t12-,13+,14-,15-,16-,17-,19-,20-,21-/m0/s1

InChIKey

LDWIWYPUKHSEMK-UWFGMTKGSA-N

Compound name

(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-2-carboxylic acid

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	187.7
[M+Na]+	373.234918	192.1
[M-H]-	349.238424	187.8
[M+NH4]+	368.279523	209.4
[M+K]+	389.208858	186.5
[M+H-H2O]+	333.242960	183.4
[M+HCOO]-	395.243901	191.2
[M+CH3COO]-	409.259551	209.8
[M+Na-2H]-	371.220366	186.2
[M]+	350.24515142	179.5
[M]-	350.24624858	179.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.252976

187.7

[M+Na]+

373.234918

192.1

[M-H]-

349.238424

187.8

[M+NH4]+

368.279523

209.4

[M+K]+

389.208858

186.5

[M+H-H2O]+

333.242960

183.4

[M+HCOO]-

395.243901

191.2

[M+CH3COO]-

409.259551

209.8

[M+Na-2H]-

371.220366

186.2

[M]+

350.24515142

179.5

[M]-

350.24624858

179.5

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

Chembl3638283

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe