PubChemLite - Einecs 239-506-3 (C34H58O5)

Structural Information

Molecular Formula

SMILES

CCOCCOCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

InChI

InChI=1S/C34H58O5/c1-7-36-19-20-37-21-22-38-32(35)39-27-15-17-33(5)26(23-27)11-12-28-30-14-13-29(25(4)10-8-9-24(2)3)34(30,6)18-16-31(28)33/h11,24-25,27-31H,7-10,12-23H2,1-6H3

InChIKey

SPLKPGBQKGWBGV-UHFFFAOYSA-N

Compound name

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(2-ethoxyethoxy)ethyl carbonate

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]+	547.43568	245.1
[M+Na]+	569.41762	242.5
[M-H]-	545.42112	245.8
[M+NH4]+	564.46222	257.9
[M+K]+	585.39156	238.5
[M+H-H2O]+	529.42566	237.2
[M+HCOO]-	591.42660	247.9
[M+CH3COO]-	605.44225	254.5
[M+Na-2H]-	567.40307	236.2
[M]+	546.42785	246.3
[M]-	546.42895	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.43568

245.1

[M+Na]+

569.41762

242.5

[M-H]-

545.42112

245.8

[M+NH4]+

564.46222

257.9

[M+K]+

585.39156

238.5

[M+H-H2O]+

529.42566

237.2

[M+HCOO]-

591.42660

247.9

[M+CH3COO]-

605.44225

254.5

[M+Na-2H]-

567.40307

236.2

[M]+

546.42785

246.3

[M]-

546.42895

246.3

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

Einecs 239-506-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe