CID 3052145

Brn 0725950

Structural Information

Molecular Formula
C24H20IN3O4
SMILES
C1=CC=C(C=C1)C(=O)NCC2=NC3=C(C=CC=C3I)C(=O)N2CCC4=CC(=C(C=C4)O)O
InChI
InChI=1S/C24H20IN3O4/c25-18-8-4-7-17-22(18)27-21(14-26-23(31)16-5-2-1-3-6-16)28(24(17)32)12-11-15-9-10-19(29)20(30)13-15/h1-10,13,29-30H,11-12,14H2,(H,26,31)
InChIKey
OLYTWFIWJNQLMW-UHFFFAOYSA-N
Compound name
N-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-8-iodo-4-oxoquinazolin-2-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.04987 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.05715 213.1
[M+Na]+ 564.03909 213.2
[M-H]- 540.04259 211.1
[M+NH4]+ 559.08369 214.3
[M+K]+ 580.01303 212.2
[M+H-H2O]+ 524.04713 197.7
[M+HCOO]- 586.04807 224.6
[M+CH3COO]- 600.06372 216.0
[M+Na-2H]- 562.02454 204.1
[M]+ 541.04932 210.9
[M]- 541.05042 210.9
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.