CID 3064571

104965-40-4

Structural Information

Molecular Formula
C23H31N9O3
SMILES
CCNC1=NC(=NC=C1C(=O)NCC)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC
InChI
InChI=1S/C23H31N9O3/c1-5-25-20-15(21(33)26-6-2)13-27-22(30-20)31-7-9-32(10-8-31)23-28-16-12-18(35-4)17(34-3)11-14(16)19(24)29-23/h11-13H,5-10H2,1-4H3,(H,26,33)(H2,24,28,29)(H,25,27,30)
InChIKey
NOBCDANPUPEZFX-UHFFFAOYSA-N
Compound name
2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-N-ethyl-4-(ethylamino)pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.25497 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.26225 221.5
[M+Na]+ 504.24419 226.8
[M-H]- 480.24769 223.8
[M+NH4]+ 499.28879 220.6
[M+K]+ 520.21813 220.2
[M+H-H2O]+ 464.25223 207.4
[M+HCOO]- 526.25317 233.1
[M+CH3COO]- 540.26882 249.3
[M+Na-2H]- 502.22964 223.3
[M]+ 481.25442 221.0
[M]- 481.25552 221.0
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.