PubChemLite - Beta-aet (C19H30O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-17,20-22H,3-9H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1

InChIKey

OEVZKEVBDIDVOI-YSZCXEEOSA-N

Compound name

(3S,7R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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]+	307.22676	176.2
[M+Na]+	329.20870	181.6
[M-H]-	305.21220	177.1
[M+NH4]+	324.25330	198.2
[M+K]+	345.18264	175.4
[M+H-H2O]+	289.21674	171.4
[M+HCOO]-	351.21768	182.8
[M+CH3COO]-	365.23333	184.5
[M+Na-2H]-	327.19415	176.2
[M]+	306.21893	168.1
[M]-	306.22003	168.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.22676

176.2

[M+Na]+

329.20870

181.6

[M-H]-

305.21220

177.1

[M+NH4]+

324.25330

198.2

[M+K]+

345.18264

175.4

[M+H-H2O]+

289.21674

171.4

[M+HCOO]-

351.21768

182.8

[M+CH3COO]-

365.23333

184.5

[M+Na-2H]-

327.19415

176.2

[M]+

306.21893

168.1

[M]-

306.22003

168.1

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

Beta-aet

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe