CID 21610112

Ambiguine a isonitrile

Structural Information

Molecular Formula
C26H31ClN2
SMILES
C[C@@]1([C@@H](C[C@H]2[C@H]([C@H]1[N+]#[C-])C3=C(NC4=CC=CC(=C43)C2(C)C)C(C)(C)C=C)Cl)C=C
InChI
InChI=1S/C26H31ClN2/c1-9-24(3,4)22-21-19-15(12-11-13-17(19)29-22)25(5,6)16-14-18(27)26(7,10-2)23(28-8)20(16)21/h9-13,16,18,20,23,29H,1-2,14H2,3-7H3/t16-,18+,20-,23+,26-/m0/s1
InChIKey
GHYIJWADNLIVDB-UMIISBCRSA-N
Compound name
(2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-15-(2-methylbut-3-en-2-yl)-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

406.2176 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.22488 195.7
[M+Na]+ 429.20682 209.8
[M+NH4]+ 424.25142 203.7
[M+K]+ 445.18076 197.1
[M-H]- 405.21032 191.4
[M+Na-2H]- 427.19227 196.8
[M]+ 406.21705 196.5
[M]- 406.21815 196.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.