CID 15987080

N-(2-diethylaminoethyl)-n-ethyl-2-[4-[2-methylsulfanyl-6-(4-morpholinoanilino)pyrimidin-4-yl]piperazin-1-yl]acetamide

Structural Information

Molecular Formula
C29H46N8O2S
SMILES
CCN(CC)CCN(CC)C(=O)CN1CCN(CC1)C2=NC(=NC(=C2)NC3=CC=C(C=C3)N4CCOCC4)SC
InChI
InChI=1S/C29H46N8O2S/c1-5-33(6-2)12-15-35(7-3)28(38)23-34-13-16-37(17-14-34)27-22-26(31-29(32-27)40-4)30-24-8-10-25(11-9-24)36-18-20-39-21-19-36/h8-11,22H,5-7,12-21,23H2,1-4H3,(H,30,31,32)
InChIKey
QQJGIXFINJHIBP-UHFFFAOYSA-N
Compound name
N-[2-(diethylamino)ethyl]-N-ethyl-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.34644 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.35372 237.6
[M+Na]+ 593.33566 235.6
[M-H]- 569.33916 243.5
[M+NH4]+ 588.38026 233.0
[M+K]+ 609.30960 231.0
[M+H-H2O]+ 553.34370 222.4
[M+HCOO]- 615.34464 242.2
[M+CH3COO]- 629.36029 266.1
[M+Na-2H]- 591.32111 234.0
[M]+ 570.34589 236.5
[M]- 570.34699 236.5
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.