PubChemLite - Zimlovisertib (C18H20FN3O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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	199.9
[M+CH3COO]-	420.15765	217.4
[M+Na-2H]-	382.11847	181.8
[M]+	361.14325	183.7
[M]-	361.14435	183.7

Adduct

m/z

Predicted CCS (Å²)

[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

199.9

[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 (Å²) per adduct calculated using CCSbase.

Zimlovisertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe