PubChemLite - Triolex (C21H30O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](CC1=C[C@@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C)O)O

InChI

InChI=1S/C21H30O3/c1-4-21(24)10-7-16-18-15(6-9-20(16,21)3)19(2)8-5-14(22)11-13(19)12-17(18)23/h1,12,14-18,22-24H,5-11H2,2-3H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1

InChIKey

JJKOQZHWYLMASZ-FJWDNACWSA-N

Compound name

(3S,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol

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]+	331.22676	186.0
[M+Na]+	353.20870	197.3
[M-H]-	329.21220	186.6
[M+NH4]+	348.25330	207.0
[M+K]+	369.18264	183.1
[M+H-H2O]+	313.21674	176.5
[M+HCOO]-	375.21768	188.7
[M+CH3COO]-	389.23333	193.2
[M+Na-2H]-	351.19415	185.7
[M]+	330.21893	174.6
[M]-	330.22003	174.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.22676

186.0

[M+Na]+

353.20870

197.3

[M-H]-

329.21220

186.6

[M+NH4]+

348.25330

207.0

[M+K]+

369.18264

183.1

[M+H-H2O]+

313.21674

176.5

[M+HCOO]-

375.21768

188.7

[M+CH3COO]-

389.23333

193.2

[M+Na-2H]-

351.19415

185.7

[M]+

330.21893

174.6

[M]-

330.22003

174.6

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

Triolex

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe