PubChemLite - Ambiguine m isonitrile (C26H31ClN2O2)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@@H](C[C@H]2[C@@]3([C@@]1(C[C@H](C(C4=C3C5=C(C2(C)C)C=CC=C5N4)(C)C)O)[N+]#[C-])O)Cl)C=C

InChI

InChI=1S/C26H31ClN2O2/c1-8-24(6)17(27)12-16-22(2,3)14-10-9-11-15-19(14)20-21(29-15)23(4,5)18(30)13-25(24,28-7)26(16,20)31/h8-11,16-18,29-31H,1,12-13H2,2-6H3/t16-,17-,18-,24+,25+,26-/m1/s1

InChIKey

JUZKIODJYIMVBI-INSWYDPJSA-N

Compound name

(9R,11S,12R,13R,15R,16R)-13-chloro-12-ethenyl-11-isocyano-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17)-tetraene-9,16-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]+	439.21468	213.9
[M+Na]+	461.19662	229.1
[M-H]-	437.20012	214.7
[M+NH4]+	456.24122	233.9
[M+K]+	477.17056	208.2
[M+H-H2O]+	421.20466	206.1
[M+HCOO]-	483.20560	214.1
[M+CH3COO]-	497.22125	226.7
[M+Na-2H]-	459.18207	217.1
[M]+	438.20685	207.6
[M]-	438.20795	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.21468

213.9

[M+Na]+

461.19662

229.1

[M-H]-

437.20012

214.7

[M+NH4]+

456.24122

233.9

[M+K]+

477.17056

208.2

[M+H-H2O]+

421.20466

206.1

[M+HCOO]-

483.20560

214.1

[M+CH3COO]-

497.22125

226.7

[M+Na-2H]-

459.18207

217.1

[M]+

438.20685

207.6

[M]-

438.20795

207.6

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

Ambiguine m isonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe