CID 44151284

81419-31-0

Structural Information

Molecular Formula
C25H18N4O2
SMILES
C=CCN(CC=C)C1=CC2=C(C=C1)C=C3C(=C(C(=O)N4C3=NC5=CC=CC=C54)C#N)O2
InChI
InChI=1S/C25H18N4O2/c1-3-11-28(12-4-2)17-10-9-16-13-18-23(31-22(16)14-17)19(15-26)25(30)29-21-8-6-5-7-20(21)27-24(18)29/h3-10,13-14H,1-2,11-12H2
InChIKey
WQLREIWLLOTFSP-UHFFFAOYSA-N
Compound name
17-[bis(prop-2-enyl)amino]-11-oxo-14-oxa-3,10-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaene-12-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.14297 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.15025 206.2
[M+Na]+ 429.13219 222.9
[M+NH4]+ 424.17679 210.5
[M+K]+ 445.10613 211.0
[M-H]- 405.13569 204.0
[M+Na-2H]- 427.11764 207.9
[M]+ 406.14242 207.4
[M]- 406.14352 207.4
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.