PubChemLite - Nedisertib (C24H21ClFN5O3)

Structural Information

Molecular Formula

SMILES

COC1=NN=C(C=C1)[C@H](C2=C(C=C(C(=C2)C3=NC=NC4=C3C=CC(=C4)N5CCOCC5)F)Cl)O

InChI

InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1

InChIKey

MOWXJLUYGFNTAL-DEOSSOPVSA-N

Compound name

(S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol

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]+	482.13896	215.9
[M+Na]+	504.12090	223.5
[M-H]-	480.12440	220.0
[M+NH4]+	499.16550	215.2
[M+K]+	520.09484	215.8
[M+H-H2O]+	464.12894	199.6
[M+HCOO]-	526.12988	218.5
[M+CH3COO]-	540.14553	220.8
[M+Na-2H]-	502.10635	216.4
[M]+	481.13113	215.5
[M]-	481.13223	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.13896

215.9

[M+Na]+

504.12090

223.5

[M-H]-

480.12440

220.0

[M+NH4]+

499.16550

215.2

[M+K]+

520.09484

215.8

[M+H-H2O]+

464.12894

199.6

[M+HCOO]-

526.12988

218.5

[M+CH3COO]-

540.14553

220.8

[M+Na-2H]-

502.10635

216.4

[M]+

481.13113

215.5

[M]-

481.13223

215.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nedisertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe