CID 9827642

Imatinib (pyridine)-n-oxide

Structural Information

Molecular Formula
C29H31N7O2
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=C[N+](=CC=C5)[O-]
InChI
InChI=1S/C29H31N7O2/c1-21-5-10-25(18-27(21)33-29-30-12-11-26(32-29)24-4-3-13-36(38)20-24)31-28(37)23-8-6-22(7-9-23)19-35-16-14-34(2)15-17-35/h3-13,18,20H,14-17,19H2,1-2H3,(H,31,37)(H,30,32,33)
InChIKey
QEQWNPDNPZKKNH-UHFFFAOYSA-N
Compound name
N-[4-methyl-3-[[4-(1-oxidopyridin-1-ium-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

509.25394 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.26122 225.3
[M+Na]+ 532.24316 226.7
[M-H]- 508.24666 231.8
[M+NH4]+ 527.28776 221.2
[M+K]+ 548.21710 212.5
[M+H-H2O]+ 492.25120 212.7
[M+HCOO]- 554.25214 236.5
[M+CH3COO]- 568.26779 239.5
[M+Na-2H]- 530.22861 228.8
[M]+ 509.25339 217.2
[M]- 509.25449 217.2
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

patents stripe