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 226.3
[M+Na]+ 573.27236 223.8
[M-H]- 549.27586 226.1
[M+NH4]+ 568.31696 233.7
[M+K]+ 589.24630 218.1
[M+H-H2O]+ 533.28040 208.1
[M+HCOO]- 595.28134 222.5
[M+CH3COO]- 609.29699 226.8
[M+Na-2H]- 571.25781 228.0
[M]+ 550.28259 225.6
[M]- 550.28369 225.6
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.