CID 134159846

Cgp72383

Structural Information

Molecular Formula
C29H33N7O2
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CNOCC=C5
InChI
InChI=1S/C29H33N7O2/c1-21-5-10-25(18-27(21)34-29-30-12-11-26(33-29)24-4-3-17-38-31-19-24)32-28(37)23-8-6-22(7-9-23)20-36-15-13-35(2)14-16-36/h3-12,18-19,31H,13-17,20H2,1-2H3,(H,32,37)(H,30,33,34)
InChIKey
NNACDCXPEQXEMT-UHFFFAOYSA-N
Compound name
N-[3-[[4-(2,7-dihydrooxazepin-4-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.26956 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.27684 236.8
[M+Na]+ 534.25878 248.6
[M+NH4]+ 529.30338 239.8
[M+K]+ 550.23272 241.8
[M-H]- 510.26228 244.7
[M+Na-2H]- 532.24423 244.3
[M]+ 511.26901 240.6
[M]- 511.27011 240.6
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.