CID 21610117

Ambiguine f isonitrile

Structural Information

Molecular Formula
C26H31ClN2O3
SMILES
C[C@@]1([C@@H](C[C@H]2[C@@]3([C@@]1([C@H]([C@@H](C(C4=C3C5=C(C2(C)C)C=CC=C5N4)(C)C)O)O)[N+]#[C-])O)Cl)C=C
InChI
InChI=1S/C26H31ClN2O3/c1-8-24(6)16(27)12-15-22(2,3)13-10-9-11-14-17(13)18-19(29-14)23(4,5)20(30)21(31)26(24,28-7)25(15,18)32/h8-11,15-16,20-21,29-32H,1,12H2,2-6H3/t15-,16-,20+,21+,24+,25-,26+/m1/s1
InChIKey
UZVWRTZJFCDKBF-OODLVNIASA-N
Compound name
(9R,10R,11R,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)-tetraene-9,10,16-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

454.20233 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.20961 217.2
[M+Na]+ 477.19155 232.3
[M-H]- 453.19505 217.2
[M+NH4]+ 472.23615 236.2
[M+K]+ 493.16549 212.3
[M+H-H2O]+ 437.19959 210.3
[M+HCOO]- 499.20053 216.2
[M+CH3COO]- 513.21618 227.7
[M+Na-2H]- 475.17700 220.3
[M]+ 454.20178 211.2
[M]- 454.20288 211.2
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

patents stripe