PubChemLite - Methyl(nonyl)[?]carboxylic acid (C20H36N3O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H35N3O2/c1-3-4-5-6-7-8-9-10-15-13-16-11-12-17-18(19(24)25)14(2)21-20(22-15)23(16)17/h14-18H,3-13H2,1-2H3,(H2,21,22,24,25)/p+1/t14-,15-,16+,17+,18-/m1/s1

InChIKey

BNCDUAVZLPWPMW-DFBDCSAJSA-O

Compound name

(1S,4S,5R,6R,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene-5-carboxylic acid

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]+	351.28804	193.6
[M+Na]+	373.26998	195.6
[M-H]-	349.27348	188.3
[M+NH4]+	368.31458	204.5
[M+K]+	389.24392	183.6
[M+H-H2O]+	333.27802	188.0
[M+HCOO]-	395.27896	198.3
[M+CH3COO]-	409.29461	204.8
[M+Na-2H]-	371.25543	192.2
[M]+	350.28021	188.1
[M]-	350.28131	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.28804

193.6

[M+Na]+

373.26998

195.6

[M-H]-

349.27348

188.3

[M+NH4]+

368.31458

204.5

[M+K]+

389.24392

183.6

[M+H-H2O]+

333.27802

188.0

[M+HCOO]-

395.27896

198.3

[M+CH3COO]-

409.29461

204.8

[M+Na-2H]-

371.25543

192.2

[M]+

350.28021

188.1

[M]-

350.28131

188.1

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

Methyl(nonyl)[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe