PubChemLite - Neladalkib (C23H22ClFN6O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(CC3=CN(N=C3C4=C(C=C(C=C4)F)[C@H](OC5=C(N=CC2=C5)N)C)C)C(=N1)Cl

InChI

InChI=1S/C23H22ClFN6O/c1-4-31-21-13-8-19(23(26)27-10-13)32-12(2)17-9-15(25)5-6-16(17)20-14(11-30(3)28-20)7-18(21)22(24)29-31/h5-6,8-12H,4,7H2,1-3H3,(H2,26,27)/t12-/m1/s1

InChIKey

FWZSCAQEBTVTOM-GFCCVEGCSA-N

Compound name

(19R)-5-chloro-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine

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]+	453.16005	210.5
[M+Na]+	475.14199	224.9
[M-H]-	451.14549	209.7
[M+NH4]+	470.18659	218.4
[M+K]+	491.11593	217.8
[M+H-H2O]+	435.15003	203.2
[M+HCOO]-	497.15097	217.5
[M+CH3COO]-	511.16662	218.0
[M+Na-2H]-	473.12744	208.8
[M]+	452.15222	215.5
[M]-	452.15332	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.16005

210.5

[M+Na]+

475.14199

224.9

[M-H]-

451.14549

209.7

[M+NH4]+

470.18659

218.4

[M+K]+

491.11593

217.8

[M+H-H2O]+

435.15003

203.2

[M+HCOO]-

497.15097

217.5

[M+CH3COO]-

511.16662

218.0

[M+Na-2H]-

473.12744

208.8

[M]+

452.15222

215.5

[M]-

452.15332

215.5

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

Neladalkib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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