PubChemLite - Osip 339391 (C30H35N7O2)

Structural Information

Molecular Formula

SMILES

CC(=O)NCCNC1=NC(=NC2=C1C=C(N2)C(=O)N3CCN(CC3)CCCC4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C30H35N7O2/c1-22(38)31-14-15-32-28-25-21-26(33-29(25)35-27(34-28)24-12-6-3-7-13-24)30(39)37-19-17-36(18-20-37)16-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,21H,8,11,14-20H2,1H3,(H,31,38)(H2,32,33,34,35)

InChIKey

MIUCZFWBCFZKEU-UHFFFAOYSA-N

Compound name

N-[2-[[2-phenyl-6-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

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]+	526.29248	228.6
[M+Na]+	548.27442	240.7
[M+NH4]+	543.31902	232.1
[M+K]+	564.24836	234.9
[M-H]-	524.27792	234.0
[M+Na-2H]-	546.25987	236.0
[M]+	525.28465	231.5
[M]-	525.28575	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.29248

228.6

[M+Na]+

548.27442

240.7

[M+NH4]+

543.31902

232.1

[M+K]+

564.24836

234.9

[M-H]-

524.27792

234.0

[M+Na-2H]-

546.25987

236.0

[M]+

525.28465

231.5

[M]-

525.28575

231.5

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

Osip 339391

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe