CID 131750717

Afn911

Structural Information

Molecular Formula
C29H33N7O2
SMILES
CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NC3=CC(C(C=C3)CO)NC4=NC=CC(=N4)C5=CN=CC=C5
InChI
InChI=1S/C29H33N7O2/c1-35-13-15-36(16-14-35)19-21-4-6-22(7-5-21)28(38)32-25-9-8-24(20-37)27(17-25)34-29-31-12-10-26(33-29)23-3-2-11-30-18-23/h2-12,17-18,24,27,37H,13-16,19-20H2,1H3,(H,32,38)(H,31,33,34)
InChIKey
JBSTUPHUZMAVFU-UHFFFAOYSA-N
Compound name
N-[4-(hydroxymethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexa-1,5-dien-1-yl]-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

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.27684 224.6
[M+Na]+ 534.25878 225.9
[M-H]- 510.26228 230.5
[M+NH4]+ 529.30338 220.8
[M+K]+ 550.23272 216.7
[M+H-H2O]+ 494.26682 208.1
[M+HCOO]- 556.26776 234.4
[M+CH3COO]- 570.28341 227.1
[M+Na-2H]- 532.24423 225.4
[M]+ 511.26901 217.4
[M]- 511.27011 217.4
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.