PubChemLite - Jnj-64264681 (C27H30N6O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC=C1N2C3=C4C(=C(SC4=NC=C3)C(=O)N[C@@H]5CCC[C@@H]5NC(=O)C=C)NC2=O)CC(C)C

InChI

InChI=1S/C27H30N6O3S/c1-5-21(34)30-17-7-6-8-18(17)31-25(35)24-23-22-19(9-10-28-26(22)37-24)33(27(36)32-23)20-13-29-16(11-14(2)3)12-15(20)4/h5,9-10,12-14,17-18H,1,6-8,11H2,2-4H3,(H,30,34)(H,31,35)(H,32,36)/t17-,18+/m0/s1

InChIKey

OPLNLPWGEZNZFL-ZWKOTPCHSA-N

Compound name

7-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

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]+	519.21728	223.9
[M+Na]+	541.19922	228.8
[M-H]-	517.20272	228.8
[M+NH4]+	536.24382	229.8
[M+K]+	557.17316	222.1
[M+H-H2O]+	501.20726	215.6
[M+HCOO]-	563.20820	230.9
[M+CH3COO]-	577.22385	229.0
[M+Na-2H]-	539.18467	218.2
[M]+	518.20945	226.0
[M]-	518.21055	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.21728

223.9

[M+Na]+

541.19922

228.8

[M-H]-

517.20272

228.8

[M+NH4]+

536.24382

229.8

[M+K]+

557.17316

222.1

[M+H-H2O]+

501.20726

215.6

[M+HCOO]-

563.20820

230.9

[M+CH3COO]-

577.22385

229.0

[M+Na-2H]-

539.18467

218.2

[M]+

518.20945

226.0

[M]-

518.21055

226.0

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

Jnj-64264681

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe