CID 6436240

Pericalline

Structural Information

Molecular Formula
C18H20N2
SMILES
C/C=C\1/CN2CC[C@H]1C(=C)C3=C(C2)C=C4C=CNC4=C3
InChI
InChI=1S/C18H20N2/c1-3-13-10-20-7-5-16(13)12(2)17-9-18-14(4-6-19-18)8-15(17)11-20/h3-4,6,8-9,16,19H,2,5,7,10-11H2,1H3/b13-3-/t16-/m0/s1
InChIKey
YBWKMVPRGFJPHD-LELDJUSMSA-N
Compound name
(13S,14E)-14-ethylidene-12-methylidene-1,8-diazatetracyclo[11.2.2.03,11.05,9]heptadeca-3(11),4,6,9-tetraene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

1
Patents

264.16266 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.16994 139.3
[M+Na]+ 287.15188 140.2
[M-H]- 263.15538 139.1
[M+NH4]+ 282.19648 140.0
[M+K]+ 303.12582 140.1
[M+H-H2O]+ 247.15992 137.9
[M+HCOO]- 309.16086 139.2
[M+CH3COO]- 323.17651 138.6
[M+Na-2H]- 285.13733 137.3
[M]+ 264.16211 139.0
[M]- 264.16321 139.0
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