PubChemLite - Mk-6884-11c (C25H25N5O)

Structural Information

Molecular Formula

SMILES

CC1(CCCC1)CN2C=C(C=N2)C3=C(N=C(C=C3)C#N)C4=CC5=C(CN(C5=O)[11CH3])C=C4

InChI

InChI=1S/C25H25N5O/c1-25(9-3-4-10-25)16-30-15-19(13-27-30)21-8-7-20(12-26)28-23(21)17-5-6-18-14-29(2)24(31)22(18)11-17/h5-8,11,13,15H,3-4,9-10,14,16H2,1-2H3/i2-1

InChIKey

PREPVVXBTJBVOZ-JVVVGQRLSA-N

Compound name

5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6-(2-(111C)methyl-3-oxo-1H-isoindol-5-yl)pyridine-2-carbonitrile

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]+	411.22463	197.3
[M+Na]+	433.20657	208.2
[M-H]-	409.21007	203.3
[M+NH4]+	428.25117	208.3
[M+K]+	449.18051	196.9
[M+H-H2O]+	393.21461	179.1
[M+HCOO]-	455.21555	209.8
[M+CH3COO]-	469.23120	204.5
[M+Na-2H]-	431.19202	191.4
[M]+	410.21680	191.7
[M]-	410.21790	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.22463

197.3

[M+Na]+

433.20657

208.2

[M-H]-

409.21007

203.3

[M+NH4]+

428.25117

208.3

[M+K]+

449.18051

196.9

[M+H-H2O]+

393.21461

179.1

[M+HCOO]-

455.21555

209.8

[M+CH3COO]-

469.23120

204.5

[M+Na-2H]-

431.19202

191.4

[M]+

410.21680

191.7

[M]-

410.21790

191.7

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

Mk-6884-11c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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