CID 11955855

Rabusertib

Structural Information

Molecular Formula
C18H22BrN5O3
SMILES
CC1=CC(=C(C=C1Br)NC(=O)NC2=NC=C(N=C2)C)OC[C@@H]3CNCCO3
InChI
InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1
InChIKey
SYYBDNPGDKKJDU-ZDUSSCGKSA-N
Compound name
1-[5-bromo-4-methyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

38
References

851
Patents

435.0906 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.09788 196.0
[M+Na]+ 458.07982 198.0
[M+NH4]+ 453.12442 197.4
[M+K]+ 474.05376 198.5
[M-H]- 434.08332 199.2
[M+Na-2H]- 456.06527 198.3
[M]+ 435.09005 195.8
[M]- 435.09115 195.8
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

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