PubChemLite - Gsk-1004723 (C39H49ClN4O2)

Structural Information

Molecular Formula

SMILES

C1CCCN(CC1)CCCOC2=CC=C(C=C2)CCCCN3CCC[C@@H]3CN4C(=O)C5=CC=CC=C5C(=N4)CC6=CC=C(C=C6)Cl

InChI

InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1

InChIKey

YANGEESWIGIKOP-UUWRZZSWSA-N

Compound name

2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one

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]+	641.36171	264.5
[M+Na]+	663.34365	266.1
[M-H]-	639.34715	272.9
[M+NH4]+	658.38825	262.2
[M+K]+	679.31759	259.3
[M+H-H2O]+	623.35169	246.6
[M+HCOO]-	685.35263	267.5
[M+CH3COO]-	699.36828	265.3
[M+Na-2H]-	661.32910	255.5
[M]+	640.35388	261.0
[M]-	640.35498	261.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.36171

264.5

[M+Na]+

663.34365

266.1

[M-H]-

639.34715

272.9

[M+NH4]+

658.38825

262.2

[M+K]+

679.31759

259.3

[M+H-H2O]+

623.35169

246.6

[M+HCOO]-

685.35263

267.5

[M+CH3COO]-

699.36828

265.3

[M+Na-2H]-

661.32910

255.5

[M]+

640.35388

261.0

[M]-

640.35498

261.0

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

Gsk-1004723

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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