CID 118414016

Zimlovisertib

Structural Information

Molecular Formula
C18H20FN3O4
SMILES
CC[C@H]1[C@H](NC(=O)[C@H]1F)COC2=NC=CC3=CC(=C(C=C32)OC)C(=O)N
InChI
InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1
InChIKey
JKDGKIBAOAFRPJ-ZBINZKHDSA-N
Compound name
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

515
Patents

361.1438 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.15108 184.0
[M+Na]+ 384.13302 191.8
[M-H]- 360.13652 186.3
[M+NH4]+ 379.17762 195.8
[M+K]+ 400.10696 186.9
[M+H-H2O]+ 344.14106 174.6
[M+HCOO]- 406.14200 199.8
[M+CH3COO]- 420.15765 217.4
[M+Na-2H]- 382.11847 181.8
[M]+ 361.14325 183.7
[M]- 361.14435 183.7
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.