PubChemLite - Ambiguine k isonitrile (C26H29ClN2O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H29ClN2O/c1-8-24(6)18(27)14-17-23(4,5)15-10-9-11-16-19(15)20-21(29-16)22(2,3)12-13-25(24,28-7)26(17,20)30/h8-13,17-18,29-30H,1,14H2,2-6H3/t17-,18-,24+,25+,26-/m1/s1

InChIKey

RSUTYZFOFIAHFY-OWINPNOJSA-N

Compound name

(11S,12R,13R,15R,16R)-13-chloro-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]+	421.20412	211.1
[M+Na]+	443.18606	227.1
[M-H]-	419.18956	213.0
[M+NH4]+	438.23066	232.1
[M+K]+	459.16000	205.5
[M+H-H2O]+	403.19410	202.1
[M+HCOO]-	465.19504	213.6
[M+CH3COO]-	479.21069	225.6
[M+Na-2H]-	441.17151	215.0
[M]+	420.19629	205.7
[M]-	420.19739	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.20412

211.1

[M+Na]+

443.18606

227.1

[M-H]-

419.18956

213.0

[M+NH4]+

438.23066

232.1

[M+K]+

459.16000

205.5

[M+H-H2O]+

403.19410

202.1

[M+HCOO]-

465.19504

213.6

[M+CH3COO]-

479.21069

225.6

[M+Na-2H]-

441.17151

215.0

[M]+

420.19629

205.7

[M]-

420.19739

205.7

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

Ambiguine k isonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe