PubChemLite - Chembl3544657 (C21H32O4)

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(CC(=C(C4)O)C(=O)O)C

InChI

InChI=1S/C21H32O4/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/h12-13,15-16,22,25H,4-11H2,1-3H3,(H,23,24)/t12-,13+,15-,16-,19-,20-,21-/m0/s1

InChIKey

QWJVQOLUSCVELW-YEZTZDHTSA-N

Compound name

(5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[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]+	349.23735	186.3
[M+Na]+	371.21929	191.7
[M-H]-	347.22279	186.9
[M+NH4]+	366.26389	208.2
[M+K]+	387.19323	186.0
[M+H-H2O]+	331.22733	181.8
[M+HCOO]-	393.22827	191.3
[M+CH3COO]-	407.24392	209.4
[M+Na-2H]-	369.20474	185.7
[M]+	348.22952	179.6
[M]-	348.23062	179.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.23735

186.3

[M+Na]+

371.21929

191.7

[M-H]-

347.22279

186.9

[M+NH4]+

366.26389

208.2

[M+K]+

387.19323

186.0

[M+H-H2O]+

331.22733

181.8

[M+HCOO]-

393.22827

191.3

[M+CH3COO]-

407.24392

209.4

[M+Na-2H]-

369.20474

185.7

[M]+

348.22952

179.6

[M]-

348.23062

179.6

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

Chembl3544657

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe