PubChemLite - Ambiguine c isonitrile (C26H32N2O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H32N2O/c1-9-23(3,4)21-20-19-16(12-11-13-17(19)28-21)24(5,6)18-14-15-25(7,10-2)22(27-8)26(18,20)29/h9-13,18,22,28-29H,1-2,14-15H2,3-7H3/t18-,22+,25+,26-/m1/s1

InChIKey

FDEFKOBGABILIC-XQHQYKGYSA-N

Compound name

(2R,3S,4R,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-tetraen-2-ol

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]+	389.25874	209.5
[M+Na]+	411.24068	221.4
[M-H]-	387.24418	209.5
[M+NH4]+	406.28528	227.2
[M+K]+	427.21462	202.1
[M+H-H2O]+	371.24872	201.6
[M+HCOO]-	433.24966	215.3
[M+CH3COO]-	447.26531	221.4
[M+Na-2H]-	409.22613	212.5
[M]+	388.25091	201.1
[M]-	388.25201	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.25874

209.5

[M+Na]+

411.24068

221.4

[M-H]-

387.24418

209.5

[M+NH4]+

406.28528

227.2

[M+K]+

427.21462

202.1

[M+H-H2O]+

371.24872

201.6

[M+HCOO]-

433.24966

215.3

[M+CH3COO]-

447.26531

221.4

[M+Na-2H]-

409.22613

212.5

[M]+

388.25091

201.1

[M]-

388.25201

201.1

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

Ambiguine c isonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe