CID 3077541

Brn 4774588

Structural Information

Molecular Formula
C28H23IN4O5
SMILES
C1COCCN1CC2=C(C=CC(=C2)N3C(=NC4=C(C3=O)C=C(C=C4)I)CN5C(=O)C6=CC=CC=C6C5=O)O
InChI
InChI=1S/C28H23IN4O5/c29-18-5-7-23-22(14-18)28(37)33(19-6-8-24(34)17(13-19)15-31-9-11-38-12-10-31)25(30-23)16-32-26(35)20-3-1-2-4-21(20)27(32)36/h1-8,13-14,34H,9-12,15-16H2
InChIKey
QTLQWMGCRVTHGX-UHFFFAOYSA-N
Compound name
2-[[3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-6-iodo-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.07135 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.07863 222.2
[M+Na]+ 645.06057 223.0
[M-H]- 621.06407 223.0
[M+NH4]+ 640.10517 219.5
[M+K]+ 661.03451 222.0
[M+H-H2O]+ 605.06861 205.1
[M+HCOO]- 667.06955 226.6
[M+CH3COO]- 681.08520 224.0
[M+Na-2H]- 643.04602 209.5
[M]+ 622.07080 219.0
[M]- 622.07190 219.0
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

No patent data available for this compound.