CID 112368

5h-benz(6,7)isoquino(1,2-b)quinazoline-8-carboxamide, 11-(diethylamino)-7,9-dihydro-7-imino-

Structural Information

Molecular Formula
C25H25N5O
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C3C(=C(C(=N)N4C3=NC5=CC=CC=C5C4)C(=O)N)C2
InChI
InChI=1S/C25H25N5O/c1-3-29(4-2)18-10-9-15-12-20-19(13-17(15)11-18)22(24(27)31)23(26)30-14-16-7-5-6-8-21(16)28-25(20)30/h5-12,26H,3-4,13-14H2,1-2H3,(H2,27,31)
InChIKey
NXWGKPYPFXPEPR-UHFFFAOYSA-N
Compound name
18-(diethylamino)-12-imino-3,11-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,13,16(21),17,19-nonaene-13-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.2059 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.21318 198.5
[M+Na]+ 434.19512 206.5
[M-H]- 410.19862 203.5
[M+NH4]+ 429.23972 209.6
[M+K]+ 450.16906 199.5
[M+H-H2O]+ 394.20316 186.9
[M+HCOO]- 456.20410 215.4
[M+CH3COO]- 470.21975 206.7
[M+Na-2H]- 432.18057 205.3
[M]+ 411.20535 199.4
[M]- 411.20645 199.4
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.