PubChemLite - Ff-10101 (C29H38N8O2)

Structural Information

Molecular Formula

SMILES

CCCNC1=NC(=NC=C1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)NC2=CC=C(C=C2)C#N

InChI

InChI=1S/C29H38N8O2/c1-6-17-31-27-24(21-33-29(35-27)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-32-28(39)22(2)37(5)26(38)12-10-19-36(3)4/h10,12-16,21-22H,6-7,9,17-19H2,1-5H3,(H,32,39)(H2,31,33,34,35)/b12-10+/t22-/m0/s1

InChIKey

HJFSVYUFOXAVAA-YUAYGMJFSA-N

Compound name

(E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide

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]+	531.31905	225.7
[M+Na]+	553.30099	227.5
[M-H]-	529.30449	226.0
[M+NH4]+	548.34559	225.7
[M+K]+	569.27493	224.3
[M+H-H2O]+	513.30903	205.3
[M+HCOO]-	575.30997	233.2
[M+CH3COO]-	589.32562	266.1
[M+Na-2H]-	551.28644	219.6
[M]+	530.31122	217.4
[M]-	530.31232	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.31905

225.7

[M+Na]+

553.30099

227.5

[M-H]-

529.30449

226.0

[M+NH4]+

548.34559

225.7

[M+K]+

569.27493

224.3

[M+H-H2O]+

513.30903

205.3

[M+HCOO]-

575.30997

233.2

[M+CH3COO]-

589.32562

266.1

[M+Na-2H]-

551.28644

219.6

[M]+

530.31122

217.4

[M]-

530.31232

217.4

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

Ff-10101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe