CID 505855

Schembl9103498

Structural Information

Molecular Formula
C28H34N4O2
SMILES
CCCCCCCCC1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=CC(=C4)N5CCN(CC5)C)C2=O
InChI
InChI=1S/C28H34N4O2/c1-3-4-5-6-7-8-9-20-10-13-25-23(18-20)26(33)27-29-24-19-21(31-16-14-30(2)15-17-31)11-12-22(24)28(34)32(25)27/h10-13,18-19H,3-9,14-17H2,1-2H3
InChIKey
TZQVAEJFRGSVKH-UHFFFAOYSA-N
Compound name
3-(4-methylpiperazin-1-yl)-8-octylindolo[2,1-b]quinazoline-6,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

458.2682 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.27548 221.4
[M+Na]+ 481.25742 228.5
[M-H]- 457.26092 224.2
[M+NH4]+ 476.30202 229.0
[M+K]+ 497.23136 219.3
[M+H-H2O]+ 441.26546 208.2
[M+HCOO]- 503.26640 230.9
[M+CH3COO]- 517.28205 227.1
[M+Na-2H]- 479.24287 218.6
[M]+ 458.26765 223.0
[M]- 458.26875 223.0
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

patents stripe