CID 11739525

Gpi-15427

Structural Information

Molecular Formula
C20H20N4O2
SMILES
CN1CCN(CC1)CC2=CC3=C(C=C2)OC4=CC=CC5=C4C3=NNC5=O
InChI
InChI=1S/C20H20N4O2/c1-23-7-9-24(10-8-23)12-13-5-6-16-15(11-13)19-18-14(20(25)22-21-19)3-2-4-17(18)26-16/h2-6,11H,7-10,12H2,1H3,(H,22,25)
InChIKey
DZRLVSOGARUEGQ-UHFFFAOYSA-N
Compound name
4-[(4-methylpiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

69
Patents

348.15863 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.165906 186.4
[M+Na]+ 371.147848 194.2
[M-H]- 347.151354 188.0
[M+NH4]+ 366.192453 194.6
[M+K]+ 387.121788 187.4
[M+H-H2O]+ 331.155890 173.4
[M+HCOO]- 393.156831 194.2
[M+CH3COO]- 407.172481 193.7
[M+Na-2H]- 369.133296 192.0
[M]+ 348.15808142 184.0
[M]- 348.15917858 184.0
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