CID 3033913

Brn 4833512

Structural Information

Molecular Formula
C35H38N2O4
SMILES
COC1=CC(=C(C=C1)C2N(C(=O)C3=CC=CC=C3N2C(=O)CC45CC6CC(C4)CC(C6)C5)CC7=CC=CC=C7)OC
InChI
InChI=1S/C35H38N2O4/c1-40-27-12-13-29(31(17-27)41-2)33-36(22-23-8-4-3-5-9-23)34(39)28-10-6-7-11-30(28)37(33)32(38)21-35-18-24-14-25(19-35)16-26(15-24)20-35/h3-13,17,24-26,33H,14-16,18-22H2,1-2H3
InChIKey
RLRFHRDCQPNKEV-UHFFFAOYSA-N
Compound name
1-[2-(1-adamantyl)acetyl]-3-benzyl-2-(2,4-dimethoxyphenyl)-2H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.28314 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.29042 233.8
[M+Na]+ 573.27236 247.4
[M+NH4]+ 568.31696 244.1
[M+K]+ 589.24630 234.7
[M-H]- 549.27586 237.6
[M+Na-2H]- 571.25781 233.4
[M]+ 550.28259 237.1
[M]- 550.28369 237.1
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.