CID 11854535

Dasatinib n-oxide

Structural Information

Molecular Formula
C22H26ClN7O3S
SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CC[N+](CC4)(CCO)[O-]
InChI
InChI=1S/C22H26ClN7O3S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(34-17)27-18-12-19(26-15(2)25-18)29-6-8-30(33,9-7-29)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
InChIKey
UEFNEEZCTQCRAW-UHFFFAOYSA-N
Compound name
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

56
Patents

503.15063 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.15791 209.5
[M+Na]+ 526.13985 222.8
[M+NH4]+ 521.18445 215.5
[M+K]+ 542.11379 216.7
[M-H]- 502.14335 215.1
[M+Na-2H]- 524.12530 217.8
[M]+ 503.15008 213.5
[M]- 503.15118 213.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe