PubChemLite - Ambiguine l isonitrile (C26H30N2O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H30N2O/c1-8-24(6)13-12-18-23(4,5)16-10-9-11-17-19(16)20-21(28-17)22(2,3)14-15-25(24,27-7)26(18,20)29/h8-11,14-15,18,28-29H,1,12-13H2,2-6H3/t18-,24+,25+,26-/m1/s1

InChIKey

GCEYOMBDTZKZAO-PKNULQPYSA-N

Compound name

(11S,12R,15R,16R)-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),9-pentaen-16-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]+	387.24308	207.0
[M+Na]+	409.22502	221.2
[M-H]-	385.22852	209.1
[M+NH4]+	404.26962	228.1
[M+K]+	425.19896	200.3
[M+H-H2O]+	369.23306	197.4
[M+HCOO]-	431.23400	212.9
[M+CH3COO]-	445.24965	221.8
[M+Na-2H]-	407.21047	211.5
[M]+	386.23525	199.6
[M]-	386.23635	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.24308

207.0

[M+Na]+

409.22502

221.2

[M-H]-

385.22852

209.1

[M+NH4]+

404.26962

228.1

[M+K]+

425.19896

200.3

[M+H-H2O]+

369.23306

197.4

[M+HCOO]-

431.23400

212.9

[M+CH3COO]-

445.24965

221.8

[M+Na-2H]-

407.21047

211.5

[M]+

386.23525

199.6

[M]-

386.23635

199.6

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

Ambiguine l isonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe