PubChemLite - Multifluoramine methiodide (C22H28NO5)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCC2=CC(=C(C3=C2[C@H]1CCC4=CC(=C(C(=C43)OC)O)OC)O)OC)C

InChI

InChI=1S/C22H27NO5/c1-23(2)9-8-13-11-15(26-3)20(24)19-17(13)14(23)7-6-12-10-16(27-4)21(25)22(28-5)18(12)19/h10-11,14H,6-9H2,1-5H3,(H-,24,25)/p+1/t14-/m1/s1

InChIKey

ITOZHBRGHNSJOZ-CQSZACIVSA-O

Compound name

(10R)-3,5,16-trimethoxy-11,11-dimethyl-11-azoniatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,14,16-hexaene-4,17-diol

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]+	387.20403	194.5
[M+Na]+	409.18597	202.3
[M-H]-	385.18947	198.3
[M+NH4]+	404.23057	208.9
[M+K]+	425.15991	196.9
[M+H-H2O]+	369.19401	190.5
[M+HCOO]-	431.19495	205.2
[M+CH3COO]-	445.21060	215.7
[M+Na-2H]-	407.17142	199.4
[M]+	386.19620	195.3
[M]-	386.19730	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.20403

194.5

[M+Na]+

409.18597

202.3

[M-H]-

385.18947

198.3

[M+NH4]+

404.23057

208.9

[M+K]+

425.15991

196.9

[M+H-H2O]+

369.19401

190.5

[M+HCOO]-

431.19495

205.2

[M+CH3COO]-

445.21060

215.7

[M+Na-2H]-

407.17142

199.4

[M]+

386.19620

195.3

[M]-

386.19730

195.3

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

Multifluoramine methiodide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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