CID 505853

Schembl9236633

Structural Information

Molecular Formula
C26H31N3O3
SMILES
CCCCCCCCC1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=CC(=C4)N(C)CCO)C2=O
InChI
InChI=1S/C26H31N3O3/c1-3-4-5-6-7-8-9-18-10-13-23-21(16-18)24(31)25-27-22-17-19(28(2)14-15-30)11-12-20(22)26(32)29(23)25/h10-13,16-17,30H,3-9,14-15H2,1-2H3
InChIKey
IMIXNNFLXRWSSN-UHFFFAOYSA-N
Compound name
3-[2-hydroxyethyl(methyl)amino]-8-octylindolo[2,1-b]quinazoline-6,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

433.23654 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.24382 210.1
[M+Na]+ 456.22576 217.7
[M-H]- 432.22926 213.3
[M+NH4]+ 451.27036 221.9
[M+K]+ 472.19970 211.0
[M+H-H2O]+ 416.23380 200.1
[M+HCOO]- 478.23474 226.6
[M+CH3COO]- 492.25039 237.7
[M+Na-2H]- 454.21121 210.6
[M]+ 433.23599 217.3
[M]- 433.23709 217.3
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