PubChemLite - 22575-27-5 (C34H49ClO2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=C(C=C5)Cl)C)C

InChI

InChI=1S/C34H49ClO2/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-11-25-21-27(37-32(36)24-9-12-26(35)13-10-24)17-19-33(25,4)31(28)18-20-34(29,30)5/h9-13,22-23,27-31H,6-8,14-21H2,1-5H3

InChIKey

LOSYTXYCFKYHMJ-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] 4-chlorobenzoate

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]+	525.34938	237.8
[M+Na]+	547.33132	238.9
[M-H]-	523.33482	242.9
[M+NH4]+	542.37592	252.5
[M+K]+	563.30526	230.8
[M+H-H2O]+	507.33936	228.9
[M+HCOO]-	569.34030	237.4
[M+CH3COO]-	583.35595	249.7
[M+Na-2H]-	545.31677	228.4
[M]+	524.34155	234.9
[M]-	524.34265	234.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.34938

237.8

[M+Na]+

547.33132

238.9

[M-H]-

523.33482

242.9

[M+NH4]+

542.37592

252.5

[M+K]+

563.30526

230.8

[M+H-H2O]+

507.33936

228.9

[M+HCOO]-

569.34030

237.4

[M+CH3COO]-

583.35595

249.7

[M+Na-2H]-

545.31677

228.4

[M]+

524.34155

234.9

[M]-

524.34265

234.9

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

22575-27-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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