PubChemLite - Fischambiguine a (C26H30N2O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H30N2O/c1-9-24(7)14-13-18-23(5,6)16-11-10-12-17-19(16)20-21(28-17)22(3,4)15(2)26(24,27-8)25(18,20)29/h9-12,18,28-29H,1-2,13-14H2,3-7H3/t18-,24+,25-,26+/m1/s1

InChIKey

VARACNJZOYFAJE-JBSJPJJHSA-N

Compound name

(10R,11R,14R,15R)-11-ethenyl-10-isocyano-8,8,11,18,18-pentamethyl-9-methylidene-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16)-tetraen-15-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	200.3
[M+Na]+	409.22502	214.9
[M-H]-	385.22852	200.6
[M+NH4]+	404.26962	222.6
[M+K]+	425.19896	192.7
[M+H-H2O]+	369.23306	190.7
[M+HCOO]-	431.23400	204.8
[M+CH3COO]-	445.24965	222.8
[M+Na-2H]-	407.21047	204.9
[M]+	386.23525	193.8
[M]-	386.23635	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.24308

200.3

[M+Na]+

409.22502

214.9

[M-H]-

385.22852

200.6

[M+NH4]+

404.26962

222.6

[M+K]+

425.19896

192.7

[M+H-H2O]+

369.23306

190.7

[M+HCOO]-

431.23400

204.8

[M+CH3COO]-

445.24965

222.8

[M+Na-2H]-

407.21047

204.9

[M]+

386.23525

193.8

[M]-

386.23635

193.8

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

Fischambiguine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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