PubChemLite - Ambiguine h isonitrile (C26H32N2)

Structural Information

Molecular Formula

SMILES

C[C@]1(CC[C@@H]2[C@@H]([C@@H]1[N+]#[C-])C3=C(NC4=CC=CC(=C43)C2(C)C)C(C)(C)C=C)C=C

InChI

InChI=1S/C26H32N2/c1-9-24(3,4)22-21-19-16(12-11-13-18(19)28-22)25(5,6)17-14-15-26(7,10-2)23(27-8)20(17)21/h9-13,17,20,23,28H,1-2,14-15H2,3-7H3/t17-,20-,23+,26-/m1/s1

InChIKey

DBOXZAYTFKDLHJ-KPQBMEGNSA-N

Compound name

(2R,3S,4S,7R)-4-ethenyl-3-isocyano-4,8,8-trimethyl-15-(2-methylbut-3-en-2-yl)-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene

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]+	373.26384	206.9
[M+Na]+	395.24578	218.1
[M-H]-	371.24928	207.6
[M+NH4]+	390.29038	224.0
[M+K]+	411.21972	199.1
[M+H-H2O]+	355.25382	198.3
[M+HCOO]-	417.25476	213.8
[M+CH3COO]-	431.27041	222.1
[M+Na-2H]-	393.23123	208.6
[M]+	372.25601	198.1
[M]-	372.25711	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.26384

206.9

[M+Na]+

395.24578

218.1

[M-H]-

371.24928

207.6

[M+NH4]+

390.29038

224.0

[M+K]+

411.21972

199.1

[M+H-H2O]+

355.25382

198.3

[M+HCOO]-

417.25476

213.8

[M+CH3COO]-

431.27041

222.1

[M+Na-2H]-

393.23123

208.6

[M]+

372.25601

198.1

[M]-

372.25711

198.1

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

Ambiguine h isonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe