PubChemLite - Darlifarnib (C29H20N6O)

Structural Information

Molecular Formula

SMILES

CN1C=NC=C1[C@]2(C3=CC(=C(C=C3)C#N)COC4=CC=CC(=C4)C5=C6C=C2C=CC6=NC(=C5)C#N)N

InChI

InChI=1S/C29H20N6O/c1-35-17-33-15-28(35)29(32)21-6-5-19(13-30)20(9-21)16-36-24-4-2-3-18(10-24)25-12-23(14-31)34-27-8-7-22(29)11-26(25)27/h2-12,15,17H,16,32H2,1H3/t29-/m1/s1

InChIKey

GWKGWWBQKOIPNP-GDLZYMKVSA-N

Compound name

(14S)-14-amino-14-(3-methylimidazol-4-yl)-7-oxa-19-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(22),2(25),3,5,9,11,13(24),15(23),16,18,20-undecaene-10,20-dicarbonitrile

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]+	469.17714	212.3
[M+Na]+	491.15908	225.7
[M-H]-	467.16258	210.0
[M+NH4]+	486.20368	217.1
[M+K]+	507.13302	209.5
[M+H-H2O]+	451.16712	195.1
[M+HCOO]-	513.16806	215.7
[M+CH3COO]-	527.18371	214.1
[M+Na-2H]-	489.14453	212.8
[M]+	468.16931	205.0
[M]-	468.17041	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.17714

212.3

[M+Na]+

491.15908

225.7

[M-H]-

467.16258

210.0

[M+NH4]+

486.20368

217.1

[M+K]+

507.13302

209.5

[M+H-H2O]+

451.16712

195.1

[M+HCOO]-

513.16806

215.7

[M+CH3COO]-

527.18371

214.1

[M+Na-2H]-

489.14453

212.8

[M]+

468.16931

205.0

[M]-

468.17041

205.0

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

Darlifarnib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe