PubChemLite - Fischambiguine b (C26H29ClN2O2)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@@H](C[C@H]2[C@@]3([C@@]1([C@@]4(CO4)C(C5=C3C6=C(C2(C)C)C=CC=C6N5)(C)C)[N+]#[C-])O)Cl)C=C

InChI

InChI=1S/C26H29ClN2O2/c1-8-23(6)17(27)12-16-21(2,3)14-10-9-11-15-18(14)19-20(29-15)22(4,5)24(13-31-24)26(23,28-7)25(16,19)30/h8-11,16-17,29-30H,1,12-13H2,2-6H3/t16-,17-,23+,24-,25-,26-/m1/s1

InChIKey

KJUYAVAQJZRMGD-BNGQEVPLSA-N

Compound name

(9R,10S,11R,12R,14R,15R)-12-chloro-11-ethenyl-10-isocyano-8,8,11,18,18-pentamethylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16)-tetraene-9,2'-oxirane]-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]+	437.19902	194.8
[M+Na]+	459.18096	215.2
[M-H]-	435.18446	199.0
[M+NH4]+	454.22556	213.6
[M+K]+	475.15490	194.5
[M+H-H2O]+	419.18900	189.6
[M+HCOO]-	481.18994	194.6
[M+CH3COO]-	495.20559	228.9
[M+Na-2H]-	457.16641	202.9
[M]+	436.19119	196.9
[M]-	436.19229	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.19902

194.8

[M+Na]+

459.18096

215.2

[M-H]-

435.18446

199.0

[M+NH4]+

454.22556

213.6

[M+K]+

475.15490

194.5

[M+H-H2O]+

419.18900

189.6

[M+HCOO]-

481.18994

194.6

[M+CH3COO]-

495.20559

228.9

[M+Na-2H]-

457.16641

202.9

[M]+

436.19119

196.9

[M]-

436.19229

196.9

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

Fischambiguine b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe