CID 112368

70179-78-1

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 200.5
[M+Na]+ 434.19512 215.9
[M+NH4]+ 429.23972 208.6
[M+K]+ 450.16906 206.5
[M-H]- 410.19862 206.5
[M+Na-2H]- 432.18057 206.0
[M]+ 411.20535 204.4
[M]- 411.20645 204.4
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.