PubChemLite - Methyl heptyl(nonyl)[?]carboxylate (C27H48N3O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=C([C@@H]2CC[C@H]3[N+]2=C(N1)N[C@H](C3)CCCCCCC)C(=O)OC

InChI

InChI=1S/C27H47N3O2/c1-4-6-8-10-11-13-15-17-23-25(26(31)32-3)24-19-18-22-20-21(16-14-12-9-7-5-2)28-27(29-23)30(22)24/h21-22,24H,4-20H2,1-3H3,(H,28,29,31)/p+1/t21-,22+,24-/m0/s1

InChIKey

OPCQQPUSPVZVCK-ZDXQCDESSA-O

Compound name

methyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carboxylate

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]+	447.38194	223.6
[M+Na]+	469.36388	223.7
[M-H]-	445.36738	218.6
[M+NH4]+	464.40848	231.2
[M+K]+	485.33782	210.8
[M+H-H2O]+	429.37192	216.2
[M+HCOO]-	491.37286	228.6
[M+CH3COO]-	505.38851	226.5
[M+Na-2H]-	467.34933	219.8
[M]+	446.37411	223.3
[M]-	446.37521	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.38194

223.6

[M+Na]+

469.36388

223.7

[M-H]-

445.36738

218.6

[M+NH4]+

464.40848

231.2

[M+K]+

485.33782

210.8

[M+H-H2O]+

429.37192

216.2

[M+HCOO]-

491.37286

228.6

[M+CH3COO]-

505.38851

226.5

[M+Na-2H]-

467.34933

219.8

[M]+

446.37411

223.3

[M]-

446.37521

223.3

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

Methyl heptyl(nonyl)[?]carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe