CID 168266305

(10z)-6-isocyano-18-phenyl-8-oxa-2,20,21-triazatetracyclo[12.6.1.13,7.015,19]docosa-1(21),3(22),4,6,10,14,19-heptaene;(10e)-6-isocyano-18-phenyl-8-oxa-2,20,21-triazatetracyclo[12.6.1.13,7.015,19]docosa-1(21),3(22),4,6,10,14,19-heptaene

Structural Information

Molecular Formula
C25H22N4O
SMILES
[C-]#[N+]C1=C2C=C(C=C1)NC3=NC(=C4CCC(C4=N3)C5=CC=CC=C5)CCC=CCO2
InChI
InChI=1S/C25H22N4O/c1-26-22-14-11-18-16-23(22)30-15-7-3-6-10-21-20-13-12-19(17-8-4-2-5-9-17)24(20)29-25(27-18)28-21/h2-5,7-9,11,14,16,19H,6,10,12-13,15H2,(H,27,28,29)
InChIKey
ADKBVTRMZBGEPJ-UHFFFAOYSA-N
Compound name
6-isocyano-18-phenyl-8-oxa-2,20,21-triazatetracyclo[12.6.1.13,7.015,19]docosa-1(21),3(22),4,6,10,14,19-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.17935 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.186626 192.0
[M+Na]+ 417.168568 199.9
[M-H]- 393.172074 188.2
[M+NH4]+ 412.213173 197.1
[M+K]+ 433.142508 183.6
[M+H-H2O]+ 377.176610 181.6
[M+HCOO]- 439.177551 197.0
[M+CH3COO]- 453.193201 195.7
[M+Na-2H]- 415.154016 195.9
[M]+ 394.17880142 178.5
[M]- 394.17989858 178.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.