PubChemLite - Chembl3544899 (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(=O)C4)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/h12-16,25H,4-11H2,1-3H3,(H,23,24)/t12-,13+,14?,15-,16-,19-,20-,21-/m0/s1

InChIKey

OUOPIDHLKVJXSK-PFYHNXQOSA-N

Compound name

(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[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	185.6
[M+Na]+	371.21929	190.6
[M-H]-	347.22279	187.1
[M+NH4]+	366.26389	208.0
[M+K]+	387.19323	185.2
[M+H-H2O]+	331.22733	180.9
[M+HCOO]-	393.22827	190.8
[M+CH3COO]-	407.24392	211.3
[M+Na-2H]-	369.20474	184.5
[M]+	348.22952	178.4
[M]-	348.23062	178.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.23735

185.6

[M+Na]+

371.21929

190.6

[M-H]-

347.22279

187.1

[M+NH4]+

366.26389

208.0

[M+K]+

387.19323

185.2

[M+H-H2O]+

331.22733

180.9

[M+HCOO]-

393.22827

190.8

[M+CH3COO]-

407.24392

211.3

[M+Na-2H]-

369.20474

184.5

[M]+

348.22952

178.4

[M]-

348.23062

178.4

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

Chembl3544899

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe