Ambiguine q nitrile (C26H28N2)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CC[C@H]2C3=C1C=C(C(C4=C3C5=C(C2(C)C)C=CC=C5N4)(C)C)C#N)C=C

InChI

InChI=1S/C26H28N2/c1-7-26(6)12-11-17-20-18(26)13-15(14-27)24(2,3)23-22(20)21-16(25(17,4)5)9-8-10-19(21)28-23/h7-10,13,17,28H,1,11-12H2,2-6H3/t17-,26-/m0/s1

InChIKey

WBJRBYKJNBYZBT-QLXKLKPCSA-N

Compound name

(12R,15R)-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaene-9-carbonitrile

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]+	369.232526	200.1
[M+Na]+	391.214468	215.1
[M-H]-	367.217974	204.3
[M+NH4]+	386.259073	220.7
[M+K]+	407.188408	200.3
[M+H-H2O]+	351.222510	187.4
[M+HCOO]-	413.223451	209.3
[M+CH3COO]-	427.239101	208.3
[M+Na-2H]-	389.199916	202.2
[M]+	368.22470142	196.3
[M]-	368.22579858	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.232526

200.1

[M+Na]+

391.214468

215.1

[M-H]-

367.217974

204.3

[M+NH4]+

386.259073

220.7

[M+K]+

407.188408

200.3

[M+H-H2O]+

351.222510

187.4

[M+HCOO]-

413.223451

209.3

[M+CH3COO]-

427.239101

208.3

[M+Na-2H]-

389.199916

202.2

[M]+

368.22470142

196.3

[M]-

368.22579858

196.3

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

Ambiguine q nitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe