PubChemLite - Bromo-methyl-nonyl-[?]carboxylic acid (C20H35BrN3O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H34BrN3O2/c1-3-4-5-6-7-8-9-10-15-13-16-11-12-17-20(21,18(25)26)14(2)22-19(23-15)24(16)17/h14-17H,3-13H2,1-2H3,(H2,22,23,25,26)/p+1/t14-,15-,16+,17+,20+/m1/s1

InChIKey

HRKIYRGCSVBKHC-BAPGRXHISA-O

Compound name

(1S,4S,5S,6R,10R)-5-bromo-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]+	429.19853	203.8
[M+Na]+	451.18047	209.7
[M-H]-	427.18397	201.8
[M+NH4]+	446.22507	217.6
[M+K]+	467.15441	190.5
[M+H-H2O]+	411.18851	205.0
[M+HCOO]-	473.18945	207.2
[M+CH3COO]-	487.20510	212.5
[M+Na-2H]-	449.16592	204.6
[M]+	428.19070	217.9
[M]-	428.19180	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.19853

203.8

[M+Na]+

451.18047

209.7

[M-H]-

427.18397

201.8

[M+NH4]+

446.22507

217.6

[M+K]+

467.15441

190.5

[M+H-H2O]+

411.18851

205.0

[M+HCOO]-

473.18945

207.2

[M+CH3COO]-

487.20510

212.5

[M+Na-2H]-

449.16592

204.6

[M]+

428.19070

217.9

[M]-

428.19180

217.9

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

Bromo-methyl-nonyl-[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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