PubChemLite - Ambiguine j isonitrile (C26H30N2O3)

Structural Information

Molecular Formula

SMILES

C[C@]1(CC[C@@H]2[C@]3([C@]1([C@H]4[C@H](O4)C(C5=NC6=CC=CC(=C6[C@]53O)C2(C)C)(C)C)[N+]#[C-])O)C=C

InChI

InChI=1S/C26H30N2O3/c1-8-23(6)13-12-16-21(2,3)14-10-9-11-15-17(14)24(29)20(28-15)22(4,5)18-19(31-18)25(23,27-7)26(16,24)30/h8-11,16,18-19,29-30H,1,12-13H2,2-6H3/t16-,18-,19+,23+,24-,25+,26-/m0/s1

InChIKey

GTBYKMVNBWUXSM-XIFLMVLWSA-N

Compound name

(1S,4S,5S,6S,8R,18S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-diol

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]+	419.23293	195.1
[M+Na]+	441.21487	213.6
[M-H]-	417.21837	199.7
[M+NH4]+	436.25947	213.1
[M+K]+	457.18881	194.3
[M+H-H2O]+	401.22291	189.5
[M+HCOO]-	463.22385	197.1
[M+CH3COO]-	477.23950	228.5
[M+Na-2H]-	439.20032	203.1
[M]+	418.22510	194.5
[M]-	418.22620	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.23293

195.1

[M+Na]+

441.21487

213.6

[M-H]-

417.21837

199.7

[M+NH4]+

436.25947

213.1

[M+K]+

457.18881

194.3

[M+H-H2O]+

401.22291

189.5

[M+HCOO]-

463.22385

197.1

[M+CH3COO]-

477.23950

228.5

[M+Na-2H]-

439.20032

203.1

[M]+

418.22510

194.5

[M]-

418.22620

194.5

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

Ambiguine j isonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe