CID 3077535

Brn 4773308

Structural Information

Molecular Formula
C26H21BrN4O4
SMILES
CN(C)CC1=C(C=CC(=C1)N2C(=NC3=C(C2=O)C=C(C=C3)Br)CN4C(=O)C5=CC=CC=C5C4=O)O
InChI
InChI=1S/C26H21BrN4O4/c1-29(2)13-15-11-17(8-10-22(15)32)31-23(28-21-9-7-16(27)12-20(21)26(31)35)14-30-24(33)18-5-3-4-6-19(18)25(30)34/h3-12,32H,13-14H2,1-2H3
InChIKey
UVTZPILUKLEIAD-UHFFFAOYSA-N
Compound name
2-[[6-bromo-3-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.07465 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.08193 220.3
[M+Na]+ 555.06387 231.7
[M-H]- 531.06737 231.0
[M+NH4]+ 550.10847 229.1
[M+K]+ 571.03781 219.2
[M+H-H2O]+ 515.07191 215.5
[M+HCOO]- 577.07285 234.7
[M+CH3COO]- 591.08850 229.8
[M+Na-2H]- 553.04932 220.2
[M]+ 532.07410 242.3
[M]- 532.07520 242.3
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

No patent data available for this compound.