PubChemLite - Chembl457383 (C24H42N3O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3[N+]2=C(N1)NC(=C3C(=O)OC(C)(C)C)C

InChI

InChI=1S/C24H41N3O2/c1-6-7-8-9-10-11-12-13-18-16-19-14-15-20-21(22(28)29-24(3,4)5)17(2)25-23(26-18)27(19)20/h18-20H,6-16H2,1-5H3,(H,25,26,28)/p+1/t18-,19+,20+/m1/s1

InChIKey

MONFIOUNNPHCAU-AABGKKOBSA-O

Compound name

tert-butyl (1S,4S,10R)-6-methyl-10-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]+	405.33498	212.0
[M+Na]+	427.31692	214.0
[M-H]-	403.32042	208.1
[M+NH4]+	422.36152	221.7
[M+K]+	443.29086	202.4
[M+H-H2O]+	387.32496	206.3
[M+HCOO]-	449.32590	216.6
[M+CH3COO]-	463.34155	217.6
[M+Na-2H]-	425.30237	211.1
[M]+	404.32715	210.3
[M]-	404.32825	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.33498

212.0

[M+Na]+

427.31692

214.0

[M-H]-

403.32042

208.1

[M+NH4]+

422.36152

221.7

[M+K]+

443.29086

202.4

[M+H-H2O]+

387.32496

206.3

[M+HCOO]-

449.32590

216.6

[M+CH3COO]-

463.34155

217.6

[M+Na-2H]-

425.30237

211.1

[M]+

404.32715

210.3

[M]-

404.32825

210.3

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

Chembl457383

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe