PubChemLite - 58028-11-8 (C28H33ClN2O2)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC5C4(N5C6=CC=CC=C6Cl)C#N)C)C

InChI

InChI=1S/C28H33ClN2O2/c1-17(32)33-19-10-12-26(2)18(14-19)8-9-20-21(26)11-13-27(3)22(20)15-25-28(27,16-30)31(25)24-7-5-4-6-23(24)29/h4-8,19-22,25H,9-15H2,1-3H3

InChIKey

DCRAJWUJFHCWRK-UHFFFAOYSA-N

Compound name

[5-(2-chlorophenyl)-6-cyano-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate

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]+	465.23033	211.4
[M+Na]+	487.21227	228.5
[M-H]-	463.21577	218.6
[M+NH4]+	482.25687	226.1
[M+K]+	503.18621	211.3
[M+H-H2O]+	447.22031	200.8
[M+HCOO]-	509.22125	213.5
[M+CH3COO]-	523.23690	218.8
[M+Na-2H]-	485.19772	211.1
[M]+	464.22250	210.0
[M]-	464.22360	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.23033

211.4

[M+Na]+

487.21227

228.5

[M-H]-

463.21577

218.6

[M+NH4]+

482.25687

226.1

[M+K]+

503.18621

211.3

[M+H-H2O]+

447.22031

200.8

[M+HCOO]-

509.22125

213.5

[M+CH3COO]-

523.23690

218.8

[M+Na-2H]-

485.19772

211.1

[M]+

464.22250

210.0

[M]-

464.22360

210.0

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

58028-11-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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